Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

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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Acta Cryst. (2018). A74, a92
https://doi.org/10.1107/S0108767318099075