Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
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Volume 74| Part a1

ISSN: 2053-2733

July 2018 issue

Abstracts of the 2018 American Crystallographic Association Meeting

Toronto, Canada, 20 July - 24 July 2018

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abstracts

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The MORPHEUS III protein crystallization screen: at the frontier of drug discovery

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Measure and might of the MiTeGen In Situ crystallization plate for microgravity protein crystal growth

K. R. Gonzalez-DeWhitt

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Controllable activation of nanoscale dynamics in a disordered protein alters binding kinetics

D. J. E. Callaway, T. Matsui, T. M. Weiss, L. R. Stingaciu, C. B. Stanley, W. T. Heller and Z. Bu

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Using small-molecule crystal structure data to improve drug discovery

P. C. Sanschagrin

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Inorganic salt crystallizations by thermal gradient technique

I. A. Guzei and A. Spinale

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Microgravity biologics crystallization processes

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The rise of BioSAXS at the ESRF: BM29 beamline for SAXS on proteins in solution

P. Pernot, M. Brennich and M. Tully

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Growth of large, perfect crystals of human MnSOD for neutron crystallography

G. E. O. Borgstahl

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Deciphering the role of the Bateman domain in IMPDHs

B. Raynal, G. Labesse, A. Haouz, T. Alexandre and H. Munier-Lehmann

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Another piece of the jigsaw: a new signaling axis defined by shape-specific RNR-α hexamers

Y. Fu, M. J. C. Long, S. Wisapitthaya, J. Ortega and Y. Aye

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Illustrating key concepts: introducing small-molecule crystallography to chemistry undergraduates

S.-L. Zheng and M. G. Campbell

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Structural investigation of a novel copper(II) complex with pyridoxal thiosemicarbazone

M. A. S. Chagas and C. C. Gatto

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Structure analysis of human prolidase mutations gives insight into the prolidase deficiency disease mechanisms

P. Wilk, M. Ühlein, R. Piwowarczyk, H. Dobbek, M. S. Weiss and U. Mueller

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Shape shifting in apoptosis-inducing factor allostery and interactions: switching between oxidative phosphorylation and cell death

C. A. Brosey, R. Shen, K. Burnett, G. L. Hura and J. A. Tainer

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Using X-ray free-electron laser to capture intermediate states

J. R. Stagno, Y. R. Bhandari, C. E. Conrad, T. D. Grant, P. Fromme, M. S. Hunter, S. Boutet, K. Tan, X. Zuo, X. Ji, N. A. Zatsepin, H. N. Chapman, J. C. H. Spence and Y.-X. Wang

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Make the right measurement – discovery of an allosteric inhibition site for p300-HAT

A. S. Gardberg, J. Wilson, A. J. Huhn, A. Reddy, F. Poy, J. Setser, V. Vivat and F. Brucelle

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A proposal for a substrate-assisted catalytic mechanism for serine peptidases

M. N. G. James, J. Yin, J. Colazo, F. Mosquera and J. C. Vederas

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Crystal engineering of photoreactive and photosalient crystals

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Crystal structures of large-volume commercial pharmaceuticals

J. A. Kaduk, A. M. Wheatley, A. M. Gindhart and T. N. Blanton

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Conformational changes in the peptidoglycan synthase activator LpoA are likely important for maintaining a viable cell wall in Gram-negative bacteria

M. A. Saper, K. Sathiyamoorthy, J Vijayalakshmi, B. Tirupati and L. Fan

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Crystal structure of an As(III) S-adenosylmethionine methyltransferase with both bound ligand and product demonstrates a conformational change in the N-terminal domain during catalysis

C. Packianathan, P. Kandavelu, B. Sankaran and B. P. Rosen

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A structure hierarchy for chain-, ribbon- and tube-silicate minerals: a bond topological approach

M. C. Day and F. C. Hawthorne

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The small-angle X-ray scattering core facility of Center for Cancer Research of National Cancer Institute

L. Fan and Y.-X. Wang

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Magnetic order and spin dynamics of j_eff = ½ Ir⁴⁺ moments on the fcc lattice in La₂BIrO₆ (B = Mg, Zn)

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The Alliance for Diversity in Science and Engineering: empowering graduate students

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How new strategies can improve productivity in crystallization and cryoEM

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Resolution of a triazol-containing compound through co-crystallisation

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The Gandolfi stage: a novel approach for the analysis of single crystals and small-volume samples

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Acidochromic spiropyran–merocyanine stabilisation in the solid state

V. K. Seiler, K. Callebaut, K. Robeyns, N. Tumanov, J. Wouters, B. Champagne and T. Leyssens

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The missing atom in function: reliability of the determination of hydrogen positions in protein structures.

D. Ringe, C. Kreinbring, M. Wilson, A. Kovalevsky, M. Blakeley, Z. Fisher, L. Lazar, A. Moulin, W. Novak and G. Petsko

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Structural investigations into the catalytic mechanism of human manganese superoxide dismutase using neutron and X-ray crystallography

J. Azadmanesh, W. E. Lutz, S. R. Trickel, K. L. Weiss, L. Coates and G. E. O. Borgstahl

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Forty years of Marshing: is the missed symmetry problem now solved?

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Structural insights into the dimeric human PNPase revealing why the disease-linked mutants exhibit lower RNA import and degradation activities

B. Golzarroshan, C.-L. Li, W.-Z. Yang and H. S. Yuan

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The time machine: structure-based elucidation of timekeeping mechanisms by the cyanobacterial circadian clock

C. L. Partch, J. Swan, J. Heisler, S. S. Golden and A. LiWang

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Pursuit of an NSF-MRI funded small-molecule single-crystal X-ray diffractometer at a PUI

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Neutron diffraction studies of pyridoxal-5′-phosphate-dependent enzymes

T. C. Mueser, S. Dajnowicz, A. Kovalevsky and J. M. Parks

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The intriguing crystal structure of the rhabdophane mineral LnPO₄·nH₂O

A. Mesbah, N. Clavier, S. Szenknect and N. Dacheux

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Perovskite and perovskite-related iridates

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Bonds, symmetry and virtual atoms

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Honoring a great crystallographer: Richard E. Marsh

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Structure of a lipid-bound viral membrane assembly protein reveals a novel modality for interacting with lipid bilayer

P. Pathak, S. Peng, X. Meng, Y. Han, B. Zhang, F. Zhang, Y. Xiang and J. Deng

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Structural and functional studies of E. coli guanine deaminase

R. Shek and J. B. French

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The residues in the hydrophobic core of Staphylococcus aureus fatty acid kinase B1 determine fatty acid specificity

M. G. Cuypers, M. Ericson, C. Subramanian, S. W. White and C. O. Rock

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Intramolecular geometry and intermolecular interactions of the CNO group of crystalline benzonitrile oxides: a comparison with phenyl cyanates, phenyl isocyanates and phenyl azides

W. H. Ojala, J. K. Dhami, K. M. Idzorek, R. B. Johnson and K. S. Van Auken

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A low-cost low-temperature crystal-mounting device

V. Lynch, T. Hooper and J. Genova

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Photochemistry in nanocontainers

Y. Diskin-Posner, L. J. W. Shimon, D. Samanta and R. Klajn

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X-ray mapping in heterocyclic design. X-ray diffraction study of the derivatives 5-amide-4,6-dimethylpyridone-2

E. M. Feklicheva, A. A. Kononenko, E. V. Babaev and V. B. Rybakov

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Discovering inhibitors of rumen methanogens using high-throughput X-ray crystallography and enzyme-screening techniques

V. Carbone, L. R. Schofield, A. J. Sutherland-Smith and R. S. Ronimus

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Automated robot-based systems for crystallography on beamlines and in laboratories, and other developments performed on FIP-BM30A at the ESRF

J.-L. Ferrer, X. Vernede, Y. Sallaz-Damaz, C. Berzin, P. Jacquet, M. Budayova-Spano, D. Cobessi and F. Borel

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Exploring the landscape of biological solutions with the BioSAXS-2000^nano

A. Criswell, M. Del Campo, L. Jiang, B. Ehlers, C. Breese and J. Ferrara

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Insightful crystal-structure classification using deep learning

A. Ziletti, M. Scheffler and L. M. Ghiringhelli

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Structure and function of terfestatin biosynthesis proteins TerB and TerC

J. A. Clinger, S. I. Elshahawi, Y. Zhang, R. P. Hall, Y. Liu, M. D. Miller, J. S. Thorson and G. N. Phillips Jr

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Time-resolved serial synchrotron crystallography: an efficient interlacing system enables milliseconds to seconds time delays

P. Mehrabi, E. C. Schulz, H. M. Müller-Werkmeister, F. Tellkamp, W. Stuart, E. Persch, R. De Gasparo, F. Diederich, E. F. Pai and R. J. D. Miller

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Removing residual bond density in organic molecules using simplified virtual atoms: a technical note

A. Y. Nazarenko

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Periodic structures beyond sphere packings: net, knots, polyvatenanes and weavings

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Tunable structural and optoelectronic properties of methylammonium lead bromide perovskite under pressure

W. Cai, R. Zhang and S. Deemyad

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Single-particle cryoEM studies of lipopolysaccharide transport

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Discovery of the third ambient aspirin polymorph

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Deciphering nonenzymatic RNA polymerization through crystallography

W. Zhang and J. . W. Szostak

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The inverse Marsh error

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Before and after: can we predict and/or understand an observed twin law using extant tools and a look at plausible composition planes?

B. M. Foxman and V. G. Young Jr

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Investigating the dynamic and complex oligomeric states of aldehyde dehydrogenase 7A1

D. A. Korasick and J. J. Tanner

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Long-range versus short-range spin correlations in A_0.8La_1.2MnO_4.1 (A = Sr, Ba)

M. Dragomir, C. Wiebe, I. Arčon, C. Boyer, H. Dabkowska and J. E. Greedan

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Probing the structure of axial water bound to copper: an ESEEM analysis of ¹⁷O-water in Tutton salt

J. Vitali and M. Colaneri

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New structural insight into HMG-CoA reductase mechanism and cofactor specificity

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How crystallography in synergy with spectroscopy and computation catalyzed a career in chemical crystallography

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Structural determinants for the activation of soluble guanylyl cyclase

K. Childers, S. Giannakoulias and E. Garcin

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Crystallographic exploration of flexibility in an allosteric enzyme

D. J. Schuller, Q. Huang and T. Lukk

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Observing crystallization pathways in situ

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Correlated motions from protein crystallography

S. P. Meisburger, D. A. Case and N. Ando

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Synthesis of a family of Pt–Ag clusters: ligands, solvents, unit cells and crystal quality

M. Tomás, I. Ara, M. A. García-Monforte, R. González and L. R. Falvello

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Critical mass: organic-organometallic collaboration at the largest PUI

J. Bender and S. Biros

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Crystal structure prediction: from topology to geometry

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Refining the interface between automation and crystallisation

J. Newman, B. Marshall, N. Rosa, M. Ristic and C. J. Watkins

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Pseudo-complementary base-pairing involving sulfur as a robust design element in crystal engineering

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The use of optical microscopy and X-ray powder and single-crystal diffraction to identify and structurally characterize novel transition metal benzoates

M. Ladele and R. Pritchard

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Understanding the role of chemical inhibitors to the deposition of wax from crude oil

T. C. Fitzgibbons, L. Reyes, M. Petr, B. Winniford, M. Mejia, B. Landes, P. Eastman, C. Jackson, S. Weigand and J. Rix

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Bond topology and structural arrangements in inorganic crystals

F. C. Hawthorne

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Active transport across the bacterial outer membrane: the Ton motor complex

S. K. Buchanan, C. Hervé, N. Noinaj, S. D. Zakharov, E. Bordignon, I. Botos, M. Santamaria, T. J. Barnard, W. A. Cramer and R. Lloubes

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Structure of the human Fe–S cluster assembly sub-complex: implications in Friedreich's ataxia and primary metabolism

S. A. Cory, J. G. Van Vranken, E. J. Brignole, S. Patra, D. R. Winge, C. L. Drennan, J. Rutter and D. P. Barondeau

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Porous framework materials for gas separation: mechanistic investigation by combining neutron crystallography and computational modeling

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Neutron diffraction study of gas adsorption and separation in metal–organic frameworks

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Structural insights into biofilm polysaccharide de-N-acetylation in the fungus Aspergillus fumigatus

N. Bamford, F. Le Mauff, H. Ostapska, D. Sheppard and L. Howell

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Defining the dynamics behind ryanodine receptor modulation by small molecules

K. A. Woll and F. Van Petegem

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A novel form of allosteric regulation in Bacillus subtilis ribonucleotide reductase revealed by SAXS and cryo-electron microscopy

W. C. Thomas, F. P. Brooks, M. J. Parker, D. A. Case, J. T. Kaelber, J. Stubbe, J. Chen and N. Ando

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Structural chemistry of azulenes

N. Gerasimchuk and M. Barybin

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In vivo carrier-driven crystallization for novel structural determinations

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Marsh, McLuhan and the crystallographic message

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Conformational flexibility of pore loop-1 gives insights into substrate translocation by AAA+ protease FtsH

M. Uthoff and U. Baumann

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A high-throughput serial crystallography beamline at CHESS

D. M. Szebenyi, J. L. Wierman, M. J. Cook, O. Paré-Labrosse, J. Besaw, A. Sarrachini, S. Oghbaey, P. Mehrabi, R. J. D. Miller, S. M. Gruner and A. D. Finke

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Chiral segregation of space by anionic assemblies found in tartramide-based spiroborate salts

A. Soecipto, L.W.-Y. Wong, P. Ohenebeng, X. Li, C. Zeng, H.H.-Y. Sung and I. D. Williams

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Magnetic moment fragmentation in Nd₂ScNbO₇

C. Mauws, Y. Su, A. A. Aczel, B. D. Gaulin, M. B. Stone, H. Zhou, M. Rutherford, G. M. Luke and C. R. Wiebe

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From solid-state NMR to crystal structures through combinatorial tiling theory

D. Brouwer, J. Vanderhout, C. Hurst and B. Eastman

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Disequilibrium of porphobilinogen synthase assemblies accounts for ALAD porphyria

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Structure of a green fluorescent protein biosensor – implications for FRET

S. Becker, P. Trigo-Mourino, T. Thestrup, O. Griesbeck and C. Griesinger

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Diverse ligand-binding domain combinations at the distal end of bacterial RTX adhesins are postal codes for biofilm formation

T. D. R. Vance, S. Assaie-Ardakany, A. P. Sage, B. Conroy, P. Guo, C. A. Stevens, L. A. Graham and P. L. Davies

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Northeastern Collaborative Access Team (NE-CAT) crystallography beamlines for challenging structural biology research

I. Kourinov, M. Capel, S. Banerjee, F. Murphy, D. Neau, K. Perry, K. Rajashankar, J. Schuermann, N. Sukumar and S. Ealick

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Advancements in automated drop setting and imaging for high-throughput crystallization

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Characterization of C-terminal structure of MinC and its implication in evolution of bacterial cell division

S. Yang, Q. Shen, J. Zheng and Z. Jia

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Structure of the insulin receptor in complex with insulin using single-particle cryo-EM analysis

G. Scapin, V. Dandey, Z. Zhang, W. Prosise, A. Hruza, C. Strickland, T. Kelly, T. Mayhood, C. S. Potter and B. Carragher

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Molecular basis for PNAG-dependent biofilm disruption by PgaB

R. Pfoh, D. J. Little, F. Le Mauff, N. C. Bamford, C. Notte, P. Baker, M. Guragain, H. Robinson, G. B. Pier, M. Nitz, R. Deora, D. C. Sheppard and P. L. Howell

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Protein tag-mediated fusion protein crystallization

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Contemporary and ancient tissues give modern insights into biomedical engineering

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Arylsulfonyl derivatives of 11-azaartemisinin: approaching new polymorphs via seeds of molecular analogues

M. Nisar, H.H.-Y. Sung and I. D. Williams

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Crystal structure of methylenetetrahydrofolate reductase (MTHFR) from Sphingobium sp. SYK-6

H. Yu, N. Kuwabara and T. Senda

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Computational investigation of Poisson's ratio and its relationship to crystal structure

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Structures and mechanisms of transcription initiation and its regulation

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Enantiomeric resolution of helicochiral paddlewheel complexes and their infrared, Raman, UV–vis and X-ray optical activity

E. A. Hillard, T. Buffeteau, V. Bulicanu, R. Clérac, M. Cortijo, N. Daugey, A. Naim, A. Rogalev, P. Rosa, P. Sainctavit, A. Srinivasan, A. Valentín-Pérez and F. Wilhelm

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Characterization of monoclonal antibodies using X-ray and neutron scattering

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Revealing the hidden relationship between pore-forming proteins and biomembranes

M. H. L. Nguyen, M. DiPasquale, B. Rickeard and D. Marquardt

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Structural determination of ATP citrate lyase

V. Nguyen and M. E. Fraser

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Sample concentration and buffer exchange utilizing a miniaturized tangential flow filtration (TFF) system

B. Logan and D. Rodionov

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Crystallization of novel polyglycine hydrolases from two fungal families, Epicoccum sorghi and Fusarium solani

N. V. Fraser, M. M. Chaudet, T. A. Naumann, N. P. J. Price and D. R. Rose

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Structure-assisted design of universal vaccines and therapeutics against influenza virus

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The fourth ferroic: ferrotoroidic materials and spherical neutron polarimetry

S. Gnewuch, J. Tosado and E. E. Rodriguez

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Expression and characterization of lactase phlorizin hydrolase region III

N. Nava, J. Duan, M. Amidi, H. Y. Naim and D. Rose

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Use of polysterism analysis to probe the conformational landscape and residue networks within an α-D-phosphohexomutase

L. J. Beamer, A. Graham and K. M. Stiers

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RCSB Protein Data Bank: sustaining a living digital data resource that enables breakthroughs in scientific research and biomedical education

C. Zardecki, H. M. Berman, C. Christie, J. M. Duarte, Z. Feng, J. Westbrook, J. Young and S. K. Burley

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Using the 3D structures of the viral proteinases of porcine epidemic diarrhoea virus (PEDV) to design anti-PEDV drugs

T. N. Shamsi, J. Yin and M. James

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RCSB Protein Data Bank: enabling breakthroughs in biomedical research and structure-guided drug discovery

C. Zardecki, C. Shao, J. Westbrook, Z. Feng and J. Young

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EM studies of cytochrome bc₁ to elucidate inhibitor binding

R. Johnson, K. Amporndanai, C. Fishwick, S. Hasnain, S. Antonyuk and S. Muench

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Structural characterization of the Helicobacter pylori peptidyl-prolyl cis,trans-isomerase HP0175 reveals an extension of chaperone helices upon target interaction

A. Yaseen and G. F. Audette

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Evaluation of models in the 2016 cryo-EM model challenge

A. Kryshtafovych, C. L. Lawson and W. Chiu

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The powder diffraction mail-in program at the Canadian Light Source: a useful tool for industrial and basic research

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Operando in situ microstructure and structure studies of transformations in advanced materials

A. J. Allen, F. Zhang, L. E. Levine and J. Ilavsky

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Structural basis for antagonism of bacterial LPS transport

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Effect of pH on Fe—O₂ bond in the oxygen-reactive hemoglobins of L. pectinata by X-ray crystallography

D. Marchany-Rivera, C. Smith and J. Lopez-Garriga

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Pgp2 is an LD-carboxypeptidase that determines the helical cell shape of Campylobacter jejuni

C.S.-H. Lin, A. C. K. Chan, J. Vermeulen, E. C. Gaynor and M. E. P. Murphy

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MuscleX: a new tool for analyzing X-ray diffraction patterns from muscle and other fibrous systems

J. Jiratrakanvong, W. Ma, G. Agam and T. C. Irving

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Mechanism of Rad5-mediated DNA rearrangement in error-free template switching

M. Gildenberg and M. T. Washington

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Program to find and characterize commensurate modulations in molecular crystals

C. P. Brock and R. Taylor

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Hierarchical structures of HIV integrase: drug-induced aggregates of HIV integrase are weak gels

K. Gupta, G. Eilers, A. Allen, C. Giraldo, K. Cruz, B. Sharp, Y. Hwang, P. Jamney, F. D. Bushman and G. D. Van Duyne

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Structural and functional analysis of a PadR-like transcription factor from Bacteroides fragilis

C. Lee, M. Il Kim, J. Park and M. Hong

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Structure-guided fusion-protein designs using Bacillus flagellin as a vaccine adjuvant

M. Il Kim, C. Lee, J. Park, B.-Y. Jeon and M. Hong

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Structural studies of human ATP-specific succinyl-CoA synthetase

Ji Huang and M. E. Fraser

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Cfp1/Cps40 stabilizes MLL complex formation through multi-valent interactions

Y. Yang, M. Joshi and J.-F. Couture

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Structure of a 1.5 MDa bacterial adhesin reveals its role in the mixed-species biofilm formation with diatoms on ice

S. Guo, I. K. Voets and P. L. Davies

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Structural diversity of mercury(II) complexes derived from substituted pyrazoles

I. Chakraborty, S. Kandel and R. G. Raptis

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Fragment screening for a protein–protein interaction inhibitor to WDR5

T. S. Peat, M. Dennis, O. Dolezal, J. Newman, B. Morrow, B. Monahan, R. Foitzik, P. S. Khoo, P. Stupple and I. Street

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eBIC: applying over 10 years of software automation and support of MX beamlines to cryo-EM

A. W. Ashton, M. Basham, C. M. Palmer, T. Burnley, M. Winn, K. E. Levik, N. Smith, S. Fisher, C. A. Siebert, D. K. Clare, P. Zhang and D. I. Stuart

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Volume isotope effect in benzene; the anisotropic thermal expansion of H/D and halogen-substituted benzene crystals

A. D. Fortes and S. C. Capelli

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Two energetic cocrystals of TNT/cyclohexane and picric acid/triethylamine

Y. Li and D. Hong

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Theoretical prediction of 5,5′-bistetrazole-1,1′-diolate (TKX-50) crystal structure

X.-H. Ju and J.-S. Zhao

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Structure and function of the SEDS:bPBP bacterial cell wall synthesis machinery

M. Sjodt, K. Brock, G. Dobihal, P. D. A. Rohs, A. G. Green, T. A. Hopf, A. J. Meeske, V. Srisuknimit, D. Kahne, S. Walker, D. S. Marks, T. G. Bernhardt, D. Z. Rudner and A. C. Kruse

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Improved chemistry restraints for crystallographic refinement by integrating Amber molecular mechanics in Phenix

D. A. Case, P. A. Janowski, N. W. Moriarty, J. M. Swails and P. D. Adams

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Effect of addition of lanthanum on the hydrogen storage properties of TiFe alloy

M. M. Alam, P. Sharma and J. Huot

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Changes to the packing structure of type I collagen from non-enzymatic glycation

R. S. Madhurapantula and J. Orgel

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Ligand binding mode determination in fragment-based drug discovery using X-ray crystallographic data coupled with QM/MM based refinement: further applications of XModeScore

O. Y. Borbulevych and L. M. Westerhoff

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Incorporation of pharmaceutical APIs into the PDF databases

A. Gindhart, T. Blanton and J. Kaduk

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Using modelling and docking to search for the natural ligand of COUPTFII

R. Reynolds, P. DeWaal and E. Xu

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The crystal structure of RTFDC1 reveals a RING-like pseudoheterodimer responsible for pre-mRNA splicing regulation

A. Zhai, L. Qiu, E. Coyaud, Q. Pan, B. J. Blencowe, B. Raught and G. G. Privé

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The physical presence of vitamin E in lipid membranes

M. DiPasquale, M. H. L. Nguyen, B. W. Rickeard and D. Marquardt

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Exploring the coordination chemistry of imidoyl amidine ligands with first-row transition metals

R. Castañeda, B. Gabidullin and J. L. Brusso

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IDEAL – invariom-derived electron analysis for APEX3

M. Ruf, J. Lübben and C. B. Hübschle

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Improving 3D reconstructions of macromolecular conformations

M. Kazemi, C. O. S. Sorzano, A. Des Georges, J.-M. Carazo and J. Vargas

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Remembering Dick Marsh

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CMCF-ID: a versatile high-flux and micro-focusing beamline for macromolecular crystallography

K. Mundboth, M. Fodje, S. Labiuk, K. Janzen, J. Gorin and P. Grochulski

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Solving the phase problem in solution scattering

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Crystal structure of a 6.5 MDa bacterial microcompartment shell

M. Sutter, B. Greber, C. Aussignargues and C. A. Kerfeld

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Structural vaccinology for malaria: host–pathogen interactions, broadly neutralizing antibodies and immunogen design

E. Chen, D. Urusova, N. D. Salinas, F. Ntumngia, L. Carias, Y. Huang, J. Adhikari, S. J. Barnes, M. L. Gross, C. L. King, J. H. Adams and N. H. Tolia

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Using Scipion for stream image processing at cryo-EM facilities

J. M. de la Rosa-Trevín, J. Gómez-Blanco, P. Conesa, Y. Rancel, L. del Cano, R. Arranz, F. J. Chichón, J. Martín-Benito, M. Carroni, S. Fleichman, E. Lindahl, M. Basham, D. K. Clare, K. Savage, C. A. Siebert, A. W. Ashton, R. Marabini, C. O. S. Sorzano and J. M. Carazo

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Industrial macromolecular and small-molecule crystallography at the Canadian Light Source

D. Spasyuk, J. Reid, S. Labiuk, J. Gorin, K. Janzen, M. Fodje, K. Mundboth and P. Grochulski

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Do diverse antifreeze protein structures bind ice by the same mechanism?

Q. Ye, K. Basu, R. Eves, R. L. Campbell, S. Phippen and P. L. Davies

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The molecular mechanism of the type IVa pilus motor

M. McCallum, S. Tammam, A. Khan, L. L. Burrows and P. L. Howell

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Role of AlgL in Pseudomonas aeruginosa alginate biosynthesis

A. A. Gheorghita, S. Wong, F. Wolfram, A. M. Berezuk, M. C. Goodyear, C. M. Khursigara and P. L. Howell

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Characterization of self-assembled hybrid siloxane–phosphocholine bilayers

B. W. Rickeard, M. B. Frampton, M. H. L. Nguyen, M. DiPasquale, D. Marquardt and P. M. Zelisko

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Texture analysis of polycrystalline vaterite spherulites

B. Chakoumakos, B. Pracheil, R. S. Wood, A. Loeppky, G. Anderson, R. Koenigs and R. Bruch

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MxDC, MxLIVE and AutoProcess: integrated user-friendly software for synchrotron MX beamlines

M. Fodje, K. Janzen, S. Labiuk, J. Gorin, D. Spasyuk, J. Reid, K. Mundboth and P. Grochulski

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Novel protease inhibitors markedly adapting to the structural plasticity of HIV-1 protease exert extreme potency with high genetic barrier

H. Bulut, M. Aoki, H. Hayashi, H. Aoki-Ogata, S.-i. Hattori, A. K. Ghosh and H. Mitsuya

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Dynamical calculations of electron diffraction for crystals with incommensurate modulation

L. Wu and Y. Zhu

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Microbial biofilms: molecular mechanisms to potential therapeutics

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Dy₂ScNbO₇: an unconventional spin ice?

M. Rutherford, C. Mauws, S. Haravifard, C. Marjerrison, G. Luke, J. Beare, D. Herbert, J. Ritch and C. Wiebe

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Understanding the formation of polytypism in natural moissanite with Laue microdiffraction

C. Stan, E. O'Bannon, L. Dobrzhinetskaya and N. Tamura

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The Canadian Light Source annual MX Data Collection School

J. Gorin, K. Janzen, S. Labiuk, D. Spasyuk, K. Mundboth, M. Fodje and P. Grochulski

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Analysis of crystallographic structures and DFT calculations reveal a new structural arrangement in proteins involving lysine NH₃⁺ group and carbonyl

N. R. Skrynnikov, S. A. Izmailov, L. V. Slipchenko and O. N. Rogacheva

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Tension wood provides insight into structural changes in biomass resulting from chemical pretreatment

V. Urban, S. V. Pingali, D. Sawada, U. Kalluri, H. M. O'Neill, P. Langan and B. H. Davison

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Regulation of morpheein behavior in B. cenocepacia HMG-CoA reductase

J. Watson, C. Hicks and J.-C. Abboud

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Synthetic glycopeptide selected by directed evolution in complex with anti-HIV-1 Fab 2G12

R. L. Stanfield, D. N. Nguyen, I. J. Krauss and I. A. Wilson

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Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density

D. Nguyen and A. Volkov

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Crystalline products of CO₂ capture by amines

V. Sena and T. Timofeeva

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CLS mail-in crystallography highlights

S. Labiuk, J. Gorin, K. Janzen, K. Mundboth, D. Spasyuk, J. Reid, M. Fodje and P. Grochulski

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Evaluation of new PHOTON III detectors for chemical crystallography applications

C. Campana, B. Noll, M. Ruf and V. Young

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Amphidynamic behavior in covalent organic frameworks probed via powder X-ray diffraction and ¹³C CP-MAS T₁ relaxation experiments

D. Vazquez-Molina, G. Pope, J. Harper and F. J. Uribe-Romo

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Crystallisation and initial characterization of the periplasmic domain of TraG, the conjugative entry exclusion protein from the F-plasmid

N. Bragagnolo and G. F. Audette

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Tetrameric structure of the flagellar cap protein FliD from Serratia marcescens

S. Y. Cho, W. S. Song, H. J. Hong, G.-S. Lee, S. G. Kang, H.-J. Ko, P.-H. Kim and S.-i. Yoon

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Emerging views of U2AF at the 3′ splice site: a disease-relevant step of gene expression

C. L. Kielkopf, C. M. Warnasooriya and D. N. Ermolenko

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Structural characterization of adamantane-resistant mutants of the influenza M2 proton channel

J. L. Thomaston and W. F. DeGrado

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Ultrafast electron diffuse scattering: mapping momentum-dependent electron–phonon coupling and nonequilibrium phonon dynamics in 2D materials

B. J. Siwick, M. Stern, M. Otto, L. R. de Cotret and M. Sutton

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SPOP oligomerization drives the assembly of multivalent Cullin3-RING ubiquitin ligase complexes

D. Yong, W. J. Errington and G. G. Privé

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Structural basis of conserved flagellin-mediated TLR5 stimulation

W. S. Song, Y. Ji Jeon, B. Namgung, M. Hong and S.-i. Yoon

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Extending 3-dimensional printed representations of crystal data: printing anisotropic models and assembling structures larger then your print tray

M. L. Brown, K. Van Wieren, H. N. Tailor, D. Hartling, A. Jean and N. Merbouh

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Effects of PKA and CaMKII phosphorylation on the ryanodine receptor phosphorylation domain

O. Haji-Ghassemi, G. Seabrook, M. Ikura and F. Van Petegem

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Structural analysis on Salmonella effector SseK3-UDP complex

I. Y. W. Chung and M. Cygler

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Tracking active-site solvents in human carbonic anhydrase II

J. K. Kim, C. Lee, S. W. Lim and C. Un Kim

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Structural and biochemical analyses of PadR-mediated transcriptional regulation

S. C. Park, Y. Mi Kwak, W. S. Song, M. Hong and S.-i. Yoon

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Finding novel pyrophosphate-dependent kinases based on their donor selectivity determinants revealed by crystal structures

M. Fujihashi, R. Nagata, T. Sato, H. Atomi and K. Miki

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Structure-based drug design of clinical compound MK-8353, a novel inhibitor of ERK

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Fast, accurate X-ray density-driven ligand docking on the free energy surface using the MovableType method coupled with Phenix/DivCon

L. M. Westerhoff, O. Borbulevych, Z. Zheng, N. Bansal, R. I. Martin and K. M. Merz Jr

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Crystallization strategy when no well diffracting crystals are obtained in the crystallization screening

M. Senda and T. Senda

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Shine bright like a diamond: microfocus X-ray sealed-tube sources with diamond hybrid anode technology

J. Graf, T. Stuerzer, H. Ott, M. Mrosek, M. Benning, B. Noll, R. Durst, P. Radcliffe and C. Michaelsen

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Average structural map analysis: a method for quantitatively analyzing conserved structural features among related proteins

Z. Li and J. Rini

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Structural basis of glycan specificity in human rotaviruses

L. Hu, W. Salmen, B. Sankaran, S. Ramani, M. K. Estes and B. V. V. Prasad

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Functional zwitterionic metal–organic frameworks with multi stimulus-responsive properties

M. Wriedt, D. Aulakh, W. An, J. Varghese, X. Zhang, K. R. Dunbar and M. Ciobanu

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Elucidating signal transduction pathways in RNA-mediated gene regulation

D. Dutta, I. A. Belashov and J. E. Wedekind

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Pyridine complexes of some first-row transition metals

J. A. Golen, D. N. K. Pham, M. Roy, A. Kreider-Mueller and D. R. Manke

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Iffy imidazoles: misplaced hydrogen atoms and undetected disorder

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Structural studies of human antibody responses against leading malaria vaccine antigen PfCSP

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Structure-based integrated approach for analysis of the GTP metabolism

T. Senda, K. Takeuchi and A. Sasaki

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Quantifying local coordination environment and structural similarity through order parameter-based site fingerprints and their application to machine learning

N. E. R. Zimmermann and A. Jain

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Core components of bacterial protein secretion systems revealed at high resolution by cryo-electron microscopy

J. C. Deme, L. Kuhlen, P. Abrusci, S. Johnson, F. Lauber, B. C. Berks and S. M. Lea

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Structural determinants of LTA4H aminopeptidase activation

S. M. Noble, K. H. Lee, E. Cagnina, H. Lee, M. Burdick, Y. M. Shim and M. Paige

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Probing laser-induced demagnetization dynamics in nanomaterials using ultrafast electron diffraction

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Molecular engineering of crystalline nano-optomechanical transducers

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A new malaria pigment structural motif and potential drug target

P. W. Stephens, L. Suárez, E. L. Dodd, D. Kuter and D. S. Bohle

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Real-time monitoring of shock-driven phase transitions with synchrotron X-ray diffraction

P. Kalita, S. Root, P. Specht and J. Brown

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Single-residue variants of phenylalanine hydroxylase help to observe multiple structural isoforms that comprise the structural equilibrium

E. C. Arturo, M. R. Hansen, E. Borne and E. K. Jaffe

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Structural and mechanistic basis for drug-resistance mutations in altering the specificity of CTX-M β-lactamases

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Out of the Marsh and into the swamp: validation of powder structures

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BioXTAS RAW: a free open-source program for small-angle X-ray scattering data reduction and analysis

J. B. Hopkins, R. E. Gillilan and S. Skou

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Determining the mechanism of LINE-1 ribonucleoprotein particle assembly and inhibition by nucleoside reverse transcriptase inhibitors

J. C. Newton, G. Jogl and J. M. Sedivy

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Measuring the solvent quality of water for disordered proteins from a single SAXS measurement

J. A. Riback, M. A. Bowman, A. Zmyslowski, C. R. Knoverek, J. M. Jumper, J. Hinshaw, E. B. Kaye, K. F. Freed, P. L. Clark and T. R. Sosnick

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Enhancing high-throughput detection of protein nanocrystals

S. E. J. Bowman and E. Gualtieri

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Nanoscopic domains in model and bacterial membranes

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From X-ray crystallography to cryo-electron microscopy: computing infrastructure in structural biology

J. Key, P. A. Meyer, C. Herre, M. Timony, D. Filonov, J. O'Connor and P. Sliz

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High-pressure structural and equation of state study of xenotime

N. L. Ross, J. Zhao and L. A. Boatner

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Characterizing solution dynamics of highly flexible enzymes

M. B. Watkins, S. P. Meisburger and N. Ando

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Real-time data collection in multidimensional diffraction and parameter spaces

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An update on detergent usage in cryo-EM structure determination of membrane proteins

E. Pryor and B. Travis

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Hyper-restraints: improving supercell approximation refinements of an incommensurately modulated protein

J. J. Lovelace, G. Murshudov, V. Petříček and G. E. O. Borgstahl

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A comparison of the magnetic structures of candidate ferrotoroidic olivine materials

S. Gnewuch and E. Rodriguez

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A journey through the CSD in celebration of Richard E. Marsh

S. C. Ward and A. A. Sarjeant

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Cancer-associated mutations of the pre-mRNA splicing factor U2AF2 alter splice site signal recognition

D. Maji, E. Glasser, J. L. Jenkins and C. L. Kielkopf

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Exploring size and resolution limits with conventional cryo-EM

G. C. Lander, M. A. Herzik Jr and M. Wu

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Accurately characterizing protein assembly states in solution with a combination of size-exclusion chromatography (SEC), multi-angle light scattering (MALS) and small-angle X-ray scattering (SAXS)

Z. Xu and L. Gakhar

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Structural analysis of multiple lab-evolved proteins that bind HIV-1 TAR RNA with nanomolar affinity

S. S. Chavali, I. A. Belashov, D. Crawford, B. R. McNaughton and J. E. Wedekind

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DFT study of the effect of pressure on framework materials including ZIF-8 and inorganic zeolites

W. Chen, N. L. Ross and G. N. Greaves

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High-pressure and high-temperature behavior of datolite

C. Slebodnick, J. Zhao, C. M. Morton and N. L. Ross

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Investigating microcrystal electron diffraction

N. Yennawar and H. Yennawar

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Pyruvate dehydrogenase complex deficiency disease is connected to regulatory loop disorder in the αV138M variant of human pyruvate dehydrogenase

M. J. Whitley, P. Arjunan, N. S. Nemeria, M. S. Patel, F. Jordan and W. Furey

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A series of fortunate events: how the PDF method went from niche technique to mainstream and beyond

S. J. L. Billinge

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Improving unit-cell distance algorithms for clustering MX images

H. J. Bernstein, L. C. Andrews, J. Jakoncic, A. Soares and N. K. Sauter

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Observing membrane proteins via SANS during lipidic cubic phase crystallization

T. E. Cleveland and P. Butler

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New online curriculum: the PDB pipeline and data archiving

C. L. Lawson, M. J. Gabanyi, J. Westbrook, J. Young, S. Dutta, E. Peisach, B. P. Hudson, P. Rose, J. Duarte, A. Sarjeant, S. K. Burley and H. M. Berman

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Structural distortions in Th-rich fluorapatite

J. C. Chappell and J. F. Rakovan

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Taking care of business: new drivers for crystallographic structure- and fragment-based drug discovery

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Tau overexpression substantially increases GFAT expression without direct interaction

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Cholera toxin: molecular mechanisms and drug design

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Achieving higher performance in high-throughput compound and fragment screening campaigns by the use of 'Club Class' data collection with Pipedream and CRIMS

G. Bricogne, L. Carter, C. Flensburg, R. Fogh, P. Keller, W. Paciorek, A. Sharff, C. Vonrhein, I. Cornaciu, M. Jamroz, J. A. Marquez, M. Lehmann and D. Musil

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Investigation of a novel Slam-dependent heme acquisition system in the bacterial pathogen Acinetobacter baumannii

T. J. Bateman, M. Shah, Y. Hooda and T. F. Moraes

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New layered structures of copper(II) and silver(I) salts of 4-sulfobenzoic acid

P. J. Squattrito, K. Lambright, P. A. Giolando and K. Kirschbaum

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Experimental electron-density distribution of tamoxifen citrate

E. Stevens and S. Hornback

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Establishing a new protein X-ray crystallography research group at a PUI

K. J. McLaughlin

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Self-assembled three-dimensional deoxyribonucleic acid (DNA) crystals

Y. Zhao, R. Sha, Y. Hao, C. Hernandez, X. Zhao, D. Rusling, J. J. Birktoft, R. Nemeth, C. J. Ackerson, C. Mao and N. C. Seeman

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Are we prepared for 'Big Data' in high-pressure sciences?

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Structural delineation of human antibody responses against malaria transmission-blocking vaccine antigen Pfs25

B. McLeod, K. Miura, S. W. Scally, A. Bosch, S. Rämisch, V. Yusibov, W. R. Schief, D. Emerling, C. R. King and J.-P. Julien

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Packing polymorphs and high Z′ structures obtained by different crystallization conditions

T. V. Timofeeva

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Reversible single crystal-to-single crystal phase transition with low-temperature induced twinning of diphenhydramine citrate salt

K. Wang, C. Wang, V. Young Jr and C. C. Sun

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Investigation of tissintite formation and its implications for impact studies

M. J. Rucks, M. L. Whitaker, T. D. Glotch and J. B. Parise

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Recent developments at the beamline for biological small-angle X-ray scattering BL4-2 at SSRL

I. Rajkovic, T. Matsui, P. Liu and T. M. Weiss

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Characterization of the dual function of ATXR5 PIP motif in PCNA and nucleosome binding

H. Davarinejad, M. Joshi, N. A. Hamou and J.-F. Couture

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Solid-state structural transformation of two-dimensional coordination polymers

R. A. Burrow and R. Duarte

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Investigating conformational landscapes through alternative cryocrystallographic approaches

M. J. McLeod and T. Holyoak

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Strain-rate and temperature effects on kinetics and phase transitions for albite and olivine composition

M. Sims, M. Rucks, S. Lobanov, J. Young, K. Daly, A. Pakhomova, Z. Konopkova, R. Hrubiak, Y. Meng, H.-P. Liermann, M. L. Whitaker, T. D. Glotch and L. Ehm

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Crystallization and structural studies of an aldo-keto reductase from opium poppy

M. A. Torres, M. Dastmalchi, C. Comfort, P. Facchini and K. Ng

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From crystal structures to rotational excitations of bound H₂ by computer simulations

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Growing mechanism and change of phase of synthesized CdSe nanoparticles

J. Sarmiento, E. Rosendo, A. I. Oliva and W. De la Cruz

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Crystal structure and cytotoxic assay of a novel potential anticancer chalcone

H. B. Napolitano, L. J. Michelini, J. M. F. Custódio, F. T. Martins and C. N. Perez

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New non-traditional experimental techniques to study materials at high pressures

M. L. Whitaker, M. J. Rucks, M. L. Sims and S. J. Jaret

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Search for new phases using in situ reduction technique in the K–Sn–O System

R. D. McAuliffe and D. P. Shoemaker

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In situ visualization of loading-dependent water effects in a stable metal–organic framework

N. Burtch, I. Walton, J. Hungerford, C. Morelock, Y. Jiao, J. Heinen, Y.-S. Chen, A. Yakovenko, W. Xu, D. Dubbeldam and K. Walton

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Structural changes and control on conjugation of glutathione with chalcones and their quinolinone analogues

J. M. F. Custodio, G. D. C. d'Oliveira, C. N. Perez, P. Perjési and H. B. Napolitano

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Substrate specificity of N-methyltransferases in benzylisoquinoline alkaloid metabolism

D. E. Lang, J. M. Lancaster, M. A. Torres, J. S. Morris, P. J. Facchini and K. K. S. Ng

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Synchrotron single-crystal diffraction for chemistry and materials: new developments

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Metalloprotein plasticity: cautionary tales

N. J. Schnicker

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Using topology of molecular solvation to enhance biomolecular structural refinement

G. M. Giambasu and D. A. Case

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Leveraging protein structure and dynamics for variant interpretation in coding regions

S. Kumar, D. Clarke and M. Gerstein

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Real-time monitoring of mechanochemical formation of pharmaceutical cocrystals using synchrotron X-ray diffraction

L. S. Germann, M. Arhangelskis, R. Stein, L. Loots, C. Mottillo, J. Marrett, J.-L. Do, N. Casati, T. Friščić and R. E. Dinnebier

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Effects of hydration and temperature on side-chain conformational heterogeneity in protein crystals

H. Atakisi, D. W. Moreau and R. E. Thorne

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DNA damage repair – investigating the conformations of DNA ligase and PCNA

A. Sverzhinsky and J. M. Pascal

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High-pressure/temperature behavior of the alkali/calcium carbonate shortite (Na₂Ca₂(CO₃)₃): implications for carbon sequestration in the deep Earth

C. E. Vennari, C. M. Beavers and Q. Williams

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Dithienylethene-based crystalline solids

T. Mitchell, D. Patel and J. Benedict

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Regulating bacterial gene expression with small molecules by altering DNA supercoiling

S. G. Remesh, S. Verma, Z. Qian, S. Adhya and M. Hammel

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Advancing in situ dynamic single-crystal X-ray diffraction

G. Bateman and J. Benedict

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Overexpression, purification of GSK3β and its interaction with an inhibitory fragment of the psychiatric risk protein DISC1

N. Pujari, S. Saundh, S. Gagné, S. Lipsit and A. K. W. Leung

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WinPSSP: a free-distribution software for the crystal structure determination of organics from powders

S. Pagola, A. Polymeros and N. Kourkoumelis

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Algebraic search for cooperative rotational rigid-unit modes

B. J. Campbell, T. Averett, C. Yost, S. Machlus, H. T. Stokes, T. A. Whittle, S. Schmid and C. J. Howard

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Molecular mechanisms of enzyme dysfunction in PGM1 deficiency, an inherited metabolic disease

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What dose DOES a micro-crystal really absorb?

E. F. Garman, C. S. Bury and J. L. Dickerson

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Crystal structure of a rationally designed six-fold symmetric DNA scaffold for the precise organization of biomolecules

C. R. Simmons, F. Zhang, Y. Liu and H. Yan

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Machine learning and materials discovery

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Stacking faulted crystal structures can require correlation coefficients in their modelling

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Automated data collection services at ESRF Massif-1

M. Bowler and D. Nurizzo

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Crystal growth in microgravity for neutron diffraction studies

T. C. Mueser, C. Schall, N. Debouver, E. Ogbuoji and V. N. Drago

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Some theoretical and computational aspects of nanocluster structure solution

S. J. L. Billinge and P. Duxbury

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Neutron spin–echo detects effects of the pH-low insertion peptide on membrane thickness fluctuations

H. L. Scott, R. Ashkar, F. A. Heberle, R. F. Standaert, J. Katsaras and F. N. Barrera

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Structure-guided engineering fine-tunes pharmacokinetics, tolerability and anti-tumor profile of anti-frizzled antibody

S. Raman, M. Beilschmidt, M. To, K. Lin, F. Lui, Y. Jmeian, M. Ng, M. Fernandez, Z. Haybe, Y. Fu, K. Mascall, J. Pan, S. Angers, J. Moffat, S. S. Sidhu, J. Magram, A. Sinclair, J. Fransson and J.-P. Julien

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Molecular therapy for 2.5–4 Å models: anecdotes and progress from the Cryo-EM Model Challenge

J. S. Richardson, C. J. Williams, L. L. Videau and D. C. Richardson

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The role of tetramethylethylenediamine (TMEDA) in iron-catalyzed cross-coupling reactions

J. D. Sears and M. L. Neidig

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Improved crystal structure solution from powder diffraction data by the use of conformational information

E. A. Kabova, J. C. Cole, O. Korb, A. C. Williams and K. Shankland

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On the information content of X-ray diffraction data

R. J. Read, R. D. Oeffner and R. P. Joosten

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What to do with mistakes in the PDB: resolving the active site of PYCR1

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Combining experimental and computational techniques for polymorph screening

D. S. Jung, I. Halasz, D. McDonagh and G. M. Day

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Everything solid state in three weeks: CHEM296 in January term 2018

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A practical method for an efficient and optimal production of selenomethionine-labeled recombinant protein complexes in insect cells

S. Wenzel, T. Imasaki and Y. Takagi

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New advances in fiber diffraction using neutrons

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Hypersymmetry then and now

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Polder maps: improving OMIT maps for ligand building and validation

D. Liebschner, P. V. Afonine, N. W. Moriarty, B. K. Poon, O. V. Sobolev and P. D. Adams

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Dose-sliced data collection: get the best from that crystal!

K. Rajashankar, I. Kourinov, J. Schuerman, F. Murphy and M. Capel

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Computational analysis of charge-transfer crystalline complexes

S. Rigin, G. Bogdanov, M. Fonari and T. V. Timofeeva

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Custom setup for organic crystal growth by vapor deposition

G. Bogdanov, S. Rigin, G. Gallegos and T. V. Timofeeva

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Evidence for breathing of a class I fusion protein at the cell surface

M. Gilman, P. Furmanova, G. Pasqual, J. Lum, J. Wadia, A. Williamson, A. van 't Wout, J. Custer, J. P. M. Langedijk and J. McLellan

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Structural insight into degradation mechanism of N-end rule substrates by p62/SQSTM1 selective autophagy adaptor

D. H. Kwon, L. Kim and H. K. Song

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Crystallography at Caltech 1980–1986

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Integrated solutions for most efficient in-house high-pressure single-crystal experiments

M. Adam, P. Dera and M. Ruf

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Infusible nuclear fuel metamaterial for deep cosmic-space explorations

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MOF vaccines – decreasing the dependency on refrigerated transport

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Whole-molecule disorder in the crystal structures of 7-chloro and 7-methyl indole

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Structure–property relationships in titanium-based metal–organic frameworks for the photocatalytic reduction of carbon dioxide

F. J. Uribe-Romo

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Impact of disease-linked mutations on the structure and activity of aldehyde dehydrogenase 7A1 (ALDH7A1)

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Near-atomic resolution cryo-EM analysis of the type III secretion injectisome

N. C. J. Strynadka

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Tunable solid-state fluorescence in isoreticular metal–organic frameworks

W. Newsome and F. Uribe-Romo

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Ligand validation for the Protein Data Bank

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Recent developments and future of the GM/CA@APS X-ray crystallography user facility at the Advanced Photon Source

M. Becker, S. Corcoran, D. Ferguson, M. Hilgart, D. J. Kissick, O. Makarov, C. M. Ogata, R. Sanishvili, S. Stepanov, N. Venugopalan, Q. Xu, S. Xu, R. F. Fischetti and J. L. Smith

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Synthesis, characterisation, and mesomorphic properties of some novel dicyanoheteropentacenes

L. K. Hiscock, L. N. Dawe and K. E. Maly

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Determining the transbilayer structure of asymmetric bilayer membranes using small-angle scattering

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Quantitative determination of polarization from 4D scanning electron diffraction experiments

J. Ciston, H. Yang, R. dos Reis, C. Ophus, I. Johnson, B. Draney and P. Denes

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Purification and characterization of Band 3 complexes from human erythrocyte membranes

Y. M. Abbas, W. H. A. Kahr, R. A. F. Reithmeier and J. L. Rubinstein

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A scaffolded approach to the integration of crystallography in undergraduate curriculum and research

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A simple crystallization device for growing large protein crystals

H. Tanaka, S. Takahashi, B. Yan, M. Koga, M. Kamo, N. Furubayashi and K. Inaka

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Don't throw good time after bad money

L. N. Dawe and A. A. Sarjeant

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IUCr – supporting crystallography around the world

M. Hackert, A. Ashcroft, H. Dabkowska, W. Depmeier, G. D. de Delgado, S. Garcia-Granda, S. Hasnain, R. Kuzel, S. Lidin, B. McMahon, J. Martin, A. Sharpe, P. Strickland, M. Takata and L. Van Meervelt

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Structural insights into the interaction of the conserved mammalian proteins GAPR-1 and Beclin 1, a key autophagy protein

C. L. Colbert, Y. Li, Y. Zhao, M. Su, K. Glover, S. Chakravarthy, B. Levine and S. C. Sinha

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The magnitude of quanta from variance and intensity measurements

W. K. Fullagar and A. M. Kingston

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Solving structures with native SAD on laboratory X-ray sources

P. Hofer, A. Förster, C. Klein and C. Schulze-Briese

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Coflow SEC-SAXS at high flux

N. M. Kirby, T. M. Ryan, H. D. T. Mertens, A. Gruzinov, C. Blanchet, S. Mudie, S. Caria and A. Hawley

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Fixed-targets serial crystallography at SPring-8 and SACLA

M. Yamamoto, K. Hasegawa, K. Yamashita, S. Baba, K. Hirata, Go Ueno, H. Ago and T. Kumasaka

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Engaging undergraduates in crystallographic research: structure of the Yersinia pestis UDP-glucose-1-phosphate uridylyltransferase

G. T. Lountos, M. E. Gibbs and D. S. Waugh

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Improved Bragg peak integration for neutron crystallography by 3D profile fitting

B. Sullivan, R. Archibald, L. Coates, X. Wang, F. Gallmeier, J. Carpenter, V. Lynch and P. Langan

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Cryo-EM snapshots of the spliceosome provide insights into the molecular mechanism of pre-mRNA splicing

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Sulfur dioxide–halide ion complexes: a crystallographic investigation of bonding

K. N. Robertson, M. A. Land, L. J. Murphy, K. A. Doyle and J. A. C. Clyburne

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From collective fluctuations to the mechanical properties of model biological membranes using neutron spin–echo spectroscopy

M. Nagao, E. G. Kelley and P. D. Butler

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Structural basis for human DNA polymerase kappa (polκ) to bypass cisplatin intrastrand cross-link (Pt-GG) lesion as an efficient and accurate extender

V. Jha and H. Ling

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Structural basis of interaction of herpes virus proteins with the deubiquitinase USP7

R. Pfoh, S. Chavoshi, I. Lacdao and V. Saridakis

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Structure of HIV-1 TAR in complex with a lab-evolved protein provides insight into RNA recognition and synthesis of a constrained peptide that impairs transcription

J. E. Wedekind, I. A. Belashov, D. W. Crawford, C. E. Lavender, P. Dai, P. C. Beardslee, D. H. Mathews, B. L. Pentelute and B. R. McNaughton

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NMR crystallography. Information on structure, symmetry, and dynamics from solid-state multinuclear magnetic resonance spectroscopy

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Structural studies of arginine decarboxylase in Helicobacter pylori

H. Zhang and S. W. N. Au

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Metal–organic frameworks as platforms for the nanostructuration of single-molecule magnets: new insights from HRTEM

J. Varghese, D. Aulakh, K. Duell, T. Islamoglu, H. Xie, L. Liu, O. Farha, K. R. Dunbar, Yu Han and M. Wriedt

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In situ characterization of the synthesis of Ca₁₂Al₁₄O₃₃ under non-ambient atmospheres

C. J. Rawn, J. R. Salasin, M. R. Koehler, S. E. A. Schwerzler and D. J. Keffer

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MetalJet source for time-resolved X-ray diffraction and scattering

A. Adibhatla, E. Espes, J. Hållstedt, U. Lundström, B. A. M. Hansson, O. Hemberg, M. Otendal, T. Tuohimaa and P. Takman

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What can solid-state NMR do to characterize metal–organic frameworks?

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Announcing the ACA Best Practices for Data Analysis and Archiving Scientific Interest Group

J. P. Rose, S. Ward and N. Sauter

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Using phases to determine the space group

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From structural biology to small-molecule therapy for inborn errors of metabolism

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Volume-ensemble search models for molecular replacement

D. Guzenko, J. M. Duarte and S. K. Burley

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X-ray diffraction and computational studies of a series of aryl amides: comparisons between molecular structure in the crystal state and in isolation

W. Pearson, J. Urban, S. Lin, A. MacArthur and R. Chang

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Ligand-modulated ring expansion

V. Carta and M. J. MacLachlan

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Structural and functional analysis of yeast Shu complex

S. Chu and H. Ling

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Architecture of the U6 snRNP reveals specific recognition of 3′-end processed U6 snRNA

E. J. Montemayor, A. L. Didychuk, A. D. Yake, G. K. Sidhu, D. A. Brow and S. E. Butcher

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Advances in automated data analysis and processing within autoPROC, combined with improved characterisation, mitigation and visualisation of the anisotropy of diffraction limits using STARANISO

C. Vonrhein, I. J. Tickle, C. Flensburg, P. Keller, W. Paciorek, A. Sharff and G. Bricogne

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Mixed-valence copper cyanide polymers – successes, surprises and disappointments

P. Corfield, J. Dayrit, M. Gleeson, C. Sheedy and T. Stavola

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Vitamin E, bilayer asymmetry and siloxane lipids: neutrons and X-rays probing different membrane problems

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Performance without the pain, extending the capabilities of low-maintenance home-lab systems for biological crystallography

M. M. Benning and M. Mrosek

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Structural determinants of varying innate immune pathway targeting in YopJ bacterial effectors

J. Labriola and B. Nagar

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Adventures in diffraction – from atomic form factors to resolution of defects

P. G. Khalifah, L. Yin, G. Mattei and Z. Li

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Systematic isoreticular expansion of titanium metal–organic frameworks

M. Logan and F. Uribe-Romo

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Template-directed assembly of short peptides into layered porous frameworks

D. V. Soldatov and A. J. Smith

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Structural insight into a heme relay from human hemoglobin to SbnI, a regulator of siderophore biosynthesis in S. aureus

A. C. K. Chan, C. F. M. Bowden, M. M. Verstraete and M. E. P. Murphy

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Accessing protein conformations of green fluorescent protein NowGFP at cryogenic and room temperature using X-ray crystallography

J.-H. Lee, J. H. Seok and K. H. Kim

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Microdiffraction beamline NYX at NSLS-II

J. Seetharaman, R. Abramowitz, D. Holmes, J. P. Lidestri, D. K. Schneider, X. Yang and W. A. Hendrickson

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Unveiling a drift-resistant cryptotope within Marburgvirus nucleoprotein recognized by llama single-domain antibodies

A. Taylor, J. Garza, L. Sherwood, J. Hart and A. Hayhurst

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Understanding the stepwise mechanism in the formation of halogen-bonded organic cocrystals by mechanochemistry

F. Topić, P. Hindle, M. Arhangelskis, R. Tran and T. Friščić

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Applications of X-ray powder diffraction in pharmaceutical industry

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Structural metamorphosis of the Fe(III) gallate – a historical iron gall ink

P. Y. Zavalij, L. M. Stevens, A. Ponce, S. K. Gibbons, K. J. Gaskell, L. B. Brostoff and B. W. Eichhorn

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On behaviour of statistical reliability indicators during crystal structure refinement

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X-ray and neutron scattering for health and disease

M. Rheinstadter

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Ice formation in protein crystals: effects of nanoconfinement

D. W. Moreau, H. Atakisi and R. E. Thorne

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In situ and operando structural analysis with high-energy X-rays at the Advanced Photon Source APS

U. Ruett, O. Borkiewicz, K. Chapman, S. Lapidus, Y. Ren, K. Wiaderek, W. Xu, A. Yakovenko and X. Zhang

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Charge density: the devil is in the details

B. C. Noll, H. Ott and M. Ruf

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Can we leave out the spaghetti?

D. L. Gray, D. Davies and Y. Diao

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Metalloprotein oxidation states spatially resolved by anomalous dispersion crystallography

N. K. Sauter, J. Holton, J. Kern, J. Yano and V. Yachandra

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Search–match tool for atomic pair distribution functions and Crystallography Open Database

P. Juhás and L. Pouchard

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Optimizing small molecules as a chemical tool to control DNA repair enzymes using X-ray crystallography and computational techniques

D. Moiani and J. A. Tainer

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Better data with SEC-SAXS

T. M. Wiess, T. Matsui, I. Rajkovic and P. Liu

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Measurement and analysis of in operando/situ lithium-ion battery data on an XRPD laboratory diffractometer

T. Degen, M. Gateshki, M. Sadki, D. Beckers and S. Speakman

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Antibody Fab fragments and their crystal organization

D. T. Gallagher, I. Karageorgos and C. V. Galvin

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Structural transformation begets multiple functions in the viral life cycle

M. J. Norris, Z. A. Bornholdt, T. Noda, D. M. Abelson, P. Halfmann, M. Wood, Y. Kawaoka and E. O. Saphire

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Analysis of crystal size and wavelength dependence using the deep-UV laser processing crystals

A. Harada, N. Matsugaki and T. Senda

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IMCA–CAT Advanced Photon Source facility for structure-based drug discovery

A. M. Mulichak, K. P. Battaile, J. Digilio, E. Duguid, J. L. Muir, E. Zoellner and L. J. Keefe

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New tools for ligand refinement and validation in Coot and CCP4

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First crystallography experiments at the European XFEL

M. Messerschmidt

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Probing properties and structure of complex oxides superlattices using scanning electron nanodiffraction

R. dos Reis, W. Yang, R. U. Chandrasena, M. Gu, S. J. May, B. V. Ozdol, J. Rondinelli, A. Gray and J. Ciston

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My postdoc work with Dick Marsh at Caltech and his participation as a lecturer at the ACA Summer School at the University of Georgia

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Structure-based discovery and optimization of inhibitors for the class D β-lactamase OXA-24/40

R. Powers, J. Mitchell, B. Basinski and U. Pham

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Probing the electrode–electrolyte interface with in operando neutron scattering

C. Bridges, C. Jafta, X. Sun, M. Parans, Paranthaman, W. Heller and S. Dai

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Sample manipulation and data assembly for robust microcrystal synchrotron crystallography

Q. Liu, G. Guo, M. R. Fuchs, W. Shi, J. Skinner, E. Berman, C. M. Ogata, W. A. Hendrickson and S. McSweeney

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High-throughput fragment screening at the nano-scale: laboratory miniaturization and beam-line integration

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Temperature validation using the CSD Python API

D. Johnston, A. Sarjeant and S. Wiggin

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Visualization of 3D diffraction: MAX3D update

J. Britten, W. Guan and R. Sonnadara

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Detecting errors and inconsistencies in the structure determination of pharmaceutical compounds: wrong structures, twinning, disorder and modulation

G. D. de Delgado, M. C. Dávila, A. Dugarte, E. Hernández, A. Mora, M. Ramírez, H. Camargo, J. A. Henao, R. Toro and J. M. Delgado

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Atomic insights into the genesis of cellular filaments by globular proteins

M. R. Sawaya, L. McPartland, D. M. Heller, D. S. Eisenberg and A. Hochschild

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MeV ultrafast electron scattering at SLAC: status and opportunities

R. Li, S. Park, X. Shen, S. Weathersby, J. Yang and X. Wang

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Structure-based characterization and optimization of Eph receptor-targeting peptides

B. C. Lechtenberg, P. E. Dawson, E. B. Pasquale and S. J. Riedl

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A comparison of gas stream and plunge cooling in macromolecular cryocrystallography

D. Juers, K. Harrison and B. Wu

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Development of small-molecule inhibitors that target protein–protein interactions in a transcription factor

G. Privé, D. Kuntz, G. Poda, M. Isaac and R. Al-awar

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Mechanochemical reactions and X-ray powder diffraction as a teaching tool

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Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO₂)_n with n = 18, 28 and 38

T. G. D. Rodríguez, G. S. A. González, H. Juárez, M. Pacio and J. Muñiz

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The missing link: first successful structural analysis of 2-ethylimidazole, a ZIF linker

S. Smith, J. Calvin and B. Woodfield

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Deformed thoughts on tetrahedral carbonates

C. M. Beavers and C. E. Vennari

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In situ synchrotron high-pressure laser heating experiments

M. Bremholm and C. H. Kronbo

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Structural and energetic insights into CF-causing mutations in CFTR

R. Vernon, P. A. Chong, R. Hudson, C. Wang, J. Hunt and J. D. Forman-Kay

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New opportunities for structural biology research at LCLS and SSRL

A. Cohen and The SSRL-SMB Group

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Crystal structures of the RLPH2 protein phosphatase from Arabidopsis thaliana reveal a novel mechanism for recognizing dually phosphorylated substrates

A.-M. Labandera, R. G. Uhrig, K. Colville, G. B. Moorhead and K. K. S. Ng

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Challenging crystal structures of some iridium complexes: disorder and twinning

V. Young and R. Sanner

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Hydrogen motional disorder in crystalline iron-group chloride dihydrates

B. J. Walder, A. M. Patterson and P. J. Grandinetti

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Cryo-EM structure of yeast U1 snRNP offers insight into alternative splicing

R. Zhao, X. Li, S. Liu, J. Jiang, L. Zhang, S. Espinosa, R. C. Hill, K. C. Hansen and Z. H. Zhou

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The role of NMR crystallography in structure verification of organic solids

C. M. Widdifield, H. E. Kerr and P. Hodgkinson

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Molecular basis of CD22 function and therapeutic targeting

J. Ereño-Orbea, T. Sicard, H. Cui, M. T. Mazhab-Jafari, S. Benlekbir, A. Guarné, J. L. Rubinstein and J.-P. Julien

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Welcome to DECOR – the Database of Educational Crystallographic Online Resources

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Structural and functional characterization of bifunctional enzyme encoded by ribBX gene in riboflavin biosynthesis pathway of Helicobacter pylori 26695

R. Gautam and K. Subramanian

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Water structure in the intracellular osmosensor WNK1

E. J. Goldsmith, R. Akella and K. Sekulski

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Understanding of metal–organic frameworks through mechanochemistry: from experiment to theory

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Tools and methods to ease the development of scripts for figure making in PyMOL

B. H. M. Mooers

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Supramolecular effects to explain a nonstatistical disorder

J. P. Haller, P. Meenongwha and K. J. Haller

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2-Hydroxy-3,5-dinitrobenzoate: a novel μ₂-bridging ligand

J. W. Haller, K. J. Haller and S. A. Kohnhorst

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Better bulk-solvent models can improve model-to-data fit

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Structural characterization of a novel amino acid decarboxylase

R. S. Cordeiro, M. Håkansson, D. Logan, B. Walse and R. Kourist

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Structural insights on three series of anti-malarial N-myristoyltransferase inhibitors

S. Mayclin, A. Schlott, A. Reers, O. Coburn-Flynn, A. Holder, A. Bell, D. Fidock and E. Tate

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Molecular replacement at SSGCID

J. Abendroth, S. J. Mayclin, D. D. Lorimer, P. S. Horanyi and T. E. Edwards

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New pathways in NMR crystallography: structural refinement and solid-state NMR of the periodic table

R. W. Schurko, S. T. Holmes, D. A. Hirsh, A. A. Peach, C. A. O'Keefe, J. E. Gemus and S. L. Veinberg

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The collaborative crystallography program at the Advanced Light Source

B. Sankaran, C. Ralston, J. Nix, J. Holton, S. Classen and P. Adams

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Aperiodic tilings, old and new – an overflight

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Crystal structure prediction in novel nitrides: the roles of metastability and disorder

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Systematic analysis of atomic protein–ligand interactions in the PDB

M. Schapira and R. F. de Freitas

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Functional optimization of agonistic antibodies to OX40 receptor with novel Fc mutations to promote antibody multimerization

D. Zhang, A. A. Armstrong, S. H. Tam, S. G. McCarthy, J. Luo, G. L. Gilliland and M. L. Chiu

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Cryo-EM for drug discovery, design, understanding and application

G. Scapin, C. S. Potter and B. Carragher

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Ensuring accurate modeling in its electron density of a ligand bound to a therapeutic target in a high-throughput environment: a review of best practices

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Dancing in a chemical graveyard

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From structure to structural dynamics

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Microgravity protein crystal growth for X-ray and neutron crystallography: what works and what would not?

J. D. Ng, J. K. Baird and N. Inoguchi

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CASIS perspective on the use of the International Space Station US National Laboratory for crystallization experiments

M. Giulianotti and K. Savin

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Surveillance of the nucleotide pool: insights into the catalytic mechanism of mycobacterial antimutator protein MutT2

A. Singh, S. M. Arif, P. B. Sang, U. Varshney and M. Vijayan

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X-ray free-electron laser: opportunities for drug discovery

R. Cheng, R. Abela and M. Hennig

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Spacer acquisition mechanism in type II-A CRISPR system

Y. Xiao, J. Budhathoki, S. Ng, K. H. Nam and A. Ke

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High-throughput protein–ligand complex structure solution with Phenix

N. W. Moriarty and P. D. Adams

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How is electrical signal generated? Structural and mechanistic investigations of Na_v channels

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Nucleation of protein crystals using surface-energy modified substrates

T. L. Kinnibrugh, K. A. Nordquist, K. M. Schaab and A. H. Bond

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Using X-ray crystallography to fight back against pneumoviruses

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Time-resolved SAXS using continuous-flow microfluidic mixers

O. Bilsel, S. Chakravarthy, S. Kathuria, V. Inguva, J. B. Perot and T. Irving

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Ultrafast reaction pathways in a metalloprotein revealed by optical polarization selected X-ray transient absorption spectroscopy and quantum mechanical calculations

M. L. Shelby, D. Hayes, P. Lestrange, K. Fransted, H. Lemke, D. Zhu, X. Li and L. X. Chen

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How many conformers do you need?

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qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron-density maps

H. van den Bedem

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First experimental visualization of the gaseous product CO₂ in the active site of ODCase supports substrate strain as an integral part of the catalytic mechanism

O. Halgas, T. K. Chua, P. Mehrabi, N. Kruglyak and E. F. Pai

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Vagabond: a new project for macromolecular model refinement

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IMCA-CAT: accelerating drug discovery through synchrotron-based structural biology

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New developments of X-ray diffraction and pair distribution function beamlines 11-ID and 17-BM at Advanced Photon Source

W. Xu and O. Borkiewicz

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Alpha-catenin structure in solution and in complex with F-actin as revealed by small-angle X-ray and neutron scattering

I. D. Nicholl, T. Matsui, T. M. Weiss, C. B. Stanley, W. T. Heller, D. J. E. Callaway and Z. Bu

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A compact low-power infrared tube furnace for in situ and in operando X-ray powder diffraction

A. Doran, M. Kunz and C. M. Beavers

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NSF Improving Undergraduate STEM Education (IUSE) for Hispanic-Serving Institutions (HSI)

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Design and synthesis of zwitterionic metal–organic frameworks

J. Brockett, S. Alomari and M. Wriedt

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R&R – a de novo method to create search terms for IUCr documents

T. N. Bhat, J. Collard, S. Eswaran, I. Monarch, J. Elliott, P. R. Strickland and B. McMahon

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A micromanufactured dynamic beamstop for continuous measurement of radiation dose

S. Morton, D. Bryant and M. Allaire

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Neutron structure and mutagenic analysis of human ABO bloodgroup glycosyltransferases support an orthogonal associative mechanism of stereospecificity

B. Schuman, S. M. L. Gagnon, S. N. Borisova, T. M. Fyles, L. Coates, P. Langan and S. V. Evans

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Molecular mechanisms of AIPL1 and its TPR domain in Leber congenital amaurosis 4 (LCA4), a severe form of childhood blindness

R. P. Yadav, L. Ghakar, L. Yu and N. O. Artemyev

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SEC–SAXS studies of double-stranded RNAs from trypanosome RNA editing

B. H. M. Mooers

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The small-angle scattering and HPLC–SAXS modules of the US-SOMO software suite

M. Rocco, J. Pérez, P. Vachette and E. Brookes

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A database conundrum – MD, SAXS and NMR disorder data

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The Rigaku Oxford Diffraction XtaLAB Synergy-S, a versatile microfocus sealed-tube diffractometer for weakly diffracting samples

P. Le Magueres, E. W. Reinheimer, M. Meyer, A. Jones and D. Kucharczyk

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Structural insights into the mechanism of ubiquitination by the linear ubiquitin chain assembly complex (LUBAC)

S. Rahighi and S. Wakatsuki

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Smyd2 versus Smyd3: structure-based analysis of small-molecule binding selectivity

N. Baburajendran, J. Joy, P. K. Zekui, S. Y. Chew, J. W. L. Kuan, C.K.-S. Xiaoying, K. F. Jihao, A. Poulsen, A. E. Jansson and J. Hill

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Mechanism of gasdermin D recognition by inflammatory caspases and their inhibition by a gasdermin D-derived peptide inhibitor

T. S. Xiao, J. Yang, Z. Liu, C. Wang, R. Yang, J. K. Rathkey, O. W. Pinkard, W. Shi, Y. Chen, G. R. Dubyak and D. W. Abbott

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Controlling topological polymorphism and dynamic behavior in ternary cocrystals

F. Topić, K. Rissanen and T. Friščić

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Advances

Recently published Advances articles are given below.

Ab initio phasing of the diffraction of crystals with translational disorder A. J. Morgan, K. Ayyer, A. Barty, J. P. J. Chen, T. Ekeberg, D. Oberthuer, T. A. White, O. Yefanov & H. N. Chapman (2019). Acta Cryst. A75, 25-40.

Hyperuniformity and anti-hyperuniformity in one-dimensional substitution tilings E. C. Oğuz, J. E. S. Socolar, P. J. Steinhardt & S. Torquato (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318015528.

Ultrafast calculation of diffuse scattering from atomistic models J. A. M. Paddison (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318015632.

On the origin of crystallinity: a lower bound for the regularity radius of Delone sets I. A. Baburin, M. Bouniaev, N. Dolbilin, N. Y. Erokhovets, A. Garber, S. V. Krivovichev & E. Schulte (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318012135.

Special issues

Debye scattering equation

Mathematical crystallography

Bragg centennial issue

Laue centennial issue

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