Acta Crystallographica Section A
Acta Crystallographica
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ADVANCES

Volume 75| Part a1

ISSN: 2053-2733

July 2019 issue

Abstracts of the 2019 American Crystallographic Association Meeting

Covington, Kentucky, USA, 20 July - 24 July 2019

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abstracts

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Applications of a new program for the reconstruction of protein envelopes from solution scattering data

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The crystal structure and slow time-resolved oxidative decay of an E. coli DHFR complex with tetrahydrofolate with implications to drug design

H. Cao and J. Skolnick

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Anomalous X-ray diffraction studies of ion transport in potassium channels

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Structures of Lsm rings from S. pombe

E. Montemayor and S. Butcher

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Embracing student-centered guest lectures in crystallography education for chemistry students

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Ligand validation for the Protein Data Bank

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Remote access synchrotron. Small-molecule collection on a macro-instrument: an analysis of the software for integration

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In situ synchrotron investigations in large volume presses at high pressure and high temperature

C. Lathe and J. Lauterjung

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How structural biologists and the Protein Data Bank contributed to recent US FDA new drug approvals

J. D. Westbrook and S. K. Burley

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Structural basis of FbpA-mediated periplasmic iron transport in Moraxella catarrhalis

C. Chan, D. Ng, M. Shah, N. Watanabe, C. Lai, A. Savchenko, T. Moraes and A. Schryvers

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Excimer emission in organic-based substitutional solid solutions of metal–organic frameworks

W. Newsome, A. Chakraborty, A. Morris and F. Uribe-Romo

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Investigating the interaction of EtpA and flagellin from enterotoxigenic Escherichia coli (ETEC)

C. M. Ntui and W.-D. Schubert

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Cool structures: unique/problem structures in the daily life of a staff crystallographer

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Mapping allosteric transitions of an enzyme with SAXS, cryo-EM and crystallography

W. C. Thomas, F. P. Brooks, A. A. Burnim, J.-P. Bacik, J. Stubbe, J. T. Kaelber, J. Chen and N. Ando

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ISS NL inorganic salt crystallizations by solution evaporation and cooling

I. A. Guzei, S. Twesme, G. Bikzhanova and A. Spinale

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Advancing a clinical candidate targeting IRAK4 from a fragment lead

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Infusible nuclear fuel meta-material for powerful back-flights from far deep cosmic-space explorations

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Exploring low-energy pathways that interconvert the Apo and bound states of a metabolite-sensing gene-regulatory RNA switch

J. E. Wedekind, D. Dutta, C. E. Cavender, A. M. DiCola, G. M. Schroeder, D. H. Mathews and J. L. Jenkins

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Heuristic approaches to SAXS. Fankuchen Award Lecture 2019

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Crystal structures of commercial pharmaceuticals

J. A. Kaduk, Z. R. Butler, P. P. Das, A. M. Gindhart and T. N. Blanton

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Challenges and opportunities in curating one million crystal structures

A. Sarjeant, S. Ward and I. Bruno

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Crystal structure reveals a unique ABIN-Ubs binding mode

J.-Y. Hong, S.-C. Lin and Y.-C. Lo

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3D printing crystallographic data for post-printing construction

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

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Color-coding point group and space group diagrams

C. Slebodnick and M. M. Julian

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Enabling depositor-initiated PDB coordinate replacement through file versioning

C. Zardecki, J. Young, J. Westbrook, Z. Feng, E. Peisach, I. Persikova, Y. Liang, A. Gutmanas, J. Berrisford, Y. Ikegawa, M. Chen, S. K. Burley, S. Valenkar and G. Kurisu

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Exploring biology and medicine using 3D biomacromolecules with PDB-101

C. Zardecki, C. Bhikadiya, S. Dutta, D. S. Goodsell, R. Lowe, C. Randle, W. Tao, M. Voigt and S. K. Burley

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MetalJet source for X-ray scattering and diffraction studies

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

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Structural basis for topological control of serine-family DNA recombinases

P. A. Rice, S. Montano, S. Rowland, M. Boocock and W. M. Stark

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What to expect from cryo-EM (national service centers)

E. T. Eng, W. J. Rice, A. Cheng, B. Carragher and C. S. Potter

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Structure analysis of transcription-related complexes and installation of cryo-EM in KEK

N. Adachi, M. Kawaski, T. Moriya, F. Yumoto, K. Koiwai, A. Shinoda, Y. Yamada and T. Senda

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Peptide synthesis away from the central dogma

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The latest update of the Advanced Crystallography program at NSF's ChemMatCARS

S. G. Wang, A. I. Stash and Y.-S. Chen

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Potential implications of time-resolved diffuse scattering measurements

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First-row transition metal pyridine/γ-picoline sulfate complexes

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

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Structural characterization of capillary morphogenesis gene 2 inhibitors

S. Soleimani and J. D. Moody

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Diffuse scattering in small-molecule crystallography and beyond

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Structure of oxy-halide compositions for solid-state batteries

M. Fabian and I. Tolnai

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Diffuse scattering in protein crystals is dominated by rigid-body motions

L. M. J. Kroon-Batenburg, T. de Klijn and A. M. M. Schreurs

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Recent developments in Bio-SAXS using MetalJet X-ray source

A. Adibhatla, J. Hållstedt, U. Lundström, M. Otendal and T. Tuohimaa

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Structural studies of human selenoprotein synthesis

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Harnessing SAXS and X-ray crystallography for high-resolution structural studies of macromolecules

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Wide dynamic range detection and all that...

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Utilizing engineered nucleation features to increase productivity in protein crystallization trials

T. L. Kinnibrugh, K. A. Nordquist, K. M. Schaab, Y. Kim, G. Babnigg and A. H. Bond

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Room-temperature serial crystallography for the masses: how structural biologists can benefit from crystallographers' newest toys

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Relating crystal structure to vapochromic responses in polymorphic compounds

N. Barker, S. Taylor, E. Ferguson, J. Krause, W. Connick and P. Zhang

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A protein crystallization strategy for structure-based drug design

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Electron-density distributions in 2-(dimethylamino)biphenyl-2′-carboxaldehydes

K. Martin, G. Breton, L. Davis, T. Chambers and J. Bacsa

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Powering through ribosome assembly with molecular machines

R. Stanley, Y.-H. Lo and M. Pillon

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Save the data! Diffuse scattering to shed light on structural dynamics

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Characterization of anisotropic nanopore structure of organic-rich marine shales in China: a SANS study

R. Zhang, Y. Wang and S. Liu

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The STRIPAK PP2A complex couples upstream inputs to control Hippo kinase activation

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Co-crystal structure of Protein kinase C-iota with inhibitor reveals a unique binding mode

N. Baburajendran, J. Kwiatkowski, B. Liu, D. H. Y. Tee, T. H. Keller, A. W. Hung and J. Hill

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FACT and FAIR with big data allows objectivity in science: the view of crystallography

J. R. Helliwell

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From molecular dating to functional materials

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Use of enhanced nucleation surfaces in a continuous flow crystallization system

K. Nordquist, T. Kinnibrugh, K. Scaab and A. Bond

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In situ grazing-incidence wide-angle X-ray scattering for hybrid perovskite semiconductors

H. Tsai, C. Liu, A. Mohite, X. Zhang, J. Strzalka and W. Nie

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Crystallographic and kinetic analysis of temperature-variant isozymes

M. McLeod and T. Holyoak

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Why not wild-type IDH1? Finding novel chemical matter for the forgotten isotype

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Structures of ClpC1-NTD with potent anti-TB cyclic peptides Rufomycin and Ecumicin: implications for the mechanism of action and design of therapeutic agents

N. M. Wolf, H. Lee, J. Nam, J. Hong, N. M. Duc, N. A. Ho, H. Lee, J.-W. Suh, G. F. Pauli, S. G. Franzblau, S. Cho and C. Abad-Zapatero

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From fake news to new insights: showing what the anomalous signal and PIXE does to enhance metalloprotein biochemistry

E. F. Garman, G. W. Grime and E. H. Snell

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Structural Insights into UBAN-polyUbs assembly

Y.-C. Lo, J.-Y. Hong and S.-C. Lin

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MX beamline environment for measuring accurate anomalous signals from light atoms

N. Matsugaki, M. Hikita, A. Harada, Y. Yamada, M. Hiraki, M. Senda and T. Senda

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Acidic substrate tunnel redesign by loop transplant to enhance SES7 selectivity towards base amino acids

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Small-molecule crystallography and science – II

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Best practices for high data-rate macromolecular crystallography (HDRMX)

H. J. Bernstein, L. C. Andrews, J. Diaz, J. Jakoncic, N. K. Sauter, A. Soares and M. R. Wlodek

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CryoVR: virtual reality training and outreach tools for cryo-EM

B. Gonzalez, J. Zhang, G. Han, J. Zhang, J. Dong, W. Watson, T. Sors, V. Chen and W. Jiang

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Symmetry analysis of the toroidal moment in magnetoelectric crystalline materials

S. Gnewuch and E. Rodriguez

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Evolving data standards for cryo electron microscopy

C. L. Lawson, A. Kryshtafovych, G. Pintilie, H. M. Berman and W. Chiu

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Al–Si ordering in the incommensurately modulated structures of ∊-plagioclases

S. Jin, H. Xu and X. Wang

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MD simulations of total X-ray scattering in protein crystals

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

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FAIR data to accelerate scientific discovery at national scattering facilities

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Synthesis and characterization, by high-pressure neutron and X-ray powder diffraction, of hybrid perovskites containing helium as a structural component

A. P. Wilkinson and B. R. Hester

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Investigating complexation-induced chirality in Ln(III) and An(III)-3,4,3-LI(1,2-HOPO) small-molecule and siderocalin protein complexes

K. P. Carter, G.J.-P. Deblonde, T. D. Lohrey, P. B. Rupert, M. Allaire, D. D. An, R. K. Strong and R. J. Abergel

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UHSS – a hybrid photon-counting detector with a 50 kfps sustained data rate

J. D. Ferrara, Y. Nakaye, Y. Sakuma, S. Mikusu and T. Sakumura

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Engaging diverse students with crystallography research

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Undergraduates, crystals and crystallography

L. J. DePue, R. Jones, E. L. Que, A. X. Kalamarides, L. E. Ohman, R. Al-Sayyad, B. O'Neal and A. Rahman

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Novel nonlinear-optical solids in As–O–Mo, As(P)–O–Mo(W) and As(P)–O–Nb(W) systems

N. Gerasimchuk, L. Kivijarvi, F. Romindger, S. Khantra, Yu Ping and M. Goudjil

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Structural studies of a novel ubiquitin-modifying enzyme, SdeA, using various tools

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

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Macromolecular crystallography at MAX IV

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Protein crystal growth research on the International Space Station: history and future opportunities

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Mechanistic insight of ABiQ2 (A = alkali metal, Q = S, Se) using panoramic synthesis towards synthesis-by-design

R. McClain, C. D. Malliakas and M. G. Kanatzidis

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Structural studies on low-dose X-ray radiation induced transforming growth factor beta-1 (TGFβ-1) activation

T. R. Stachowski, T. D. Grant and E. H. Snell

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Exploring the hydrogen bond enhanced halogen bond

D. A. Decato, A. M. S .Riel, J. May and O. B. Berryman

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NIH Transformative High-Resolution Cryo-Electron Microscopy Program

M. A. Wu, J. Deatherage and H. Araj

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CHESS-U: new beamlines, new opportunities at the Cornell High Energy Synchrotron Source

D. M. Szebenyi, R. Gillilan and A. D. Finke

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

L. Fan and Y.-X. Wang

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Scattering functions of polyhedra

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SAXS electron-density mapping

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Inhibitors of WNK1

E. J. Goldsmith, R. Akella, M. Durbacs and K. Mohammed

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Polymorphic transformations of [Co(μ-OOCtBu)₂py]₂

A. M. Wheaton, I. A. Guzei, C. Harris and J. F. Berry

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Fixed-target serial synchrotron crystallography combined with HAG method for room-temperature measurement

T. Kumasaka, K. Hasegawa, S. Baba, T. Kawamura, K. Yamashita, K. Hirata and M. Yamamoto

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Recovery of high-pressure solid forms to ambient pressure

M. R. Ward and I. D. H. Oswald

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Jungfrau detector for brighter X-ray sources – MX opportunities and IT challenges

F. Leonarski, A. Mozzanica, M. Brückner, C. Lopez-Cuenca, S. Redford, L. Sala, A. Babic, H. Billich, O. Bunk, B. Schmitt and M. Wang

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Crystallography informed crystal growth: a personal perspective

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Crystallography at wavelengths longer than 2.7 Å

K. El Omari, R. Duman, V. B. Mykhaylyk and A. Wagner

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Anisotropic atomic displacement in layered materials under high pressure

K. Zhang, S. Wang and Y. Chen

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Furan-2,5-dicarboxylic acid, a promising platform molecule: polymer, monomer and MOF

Y. Mao and P. Zavalij

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Aminoacyl-tRNA synthetases may have evolved from molten globular precursors

Z. Li and C. Carter

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Real-time study of local order in thin films by grazing-incidence total scattering and pair distribution function analysis

A.-C. Dippel, M. Roelsgaard, B. B. Iversen, O. Gutowski, M. v. Zimmermann and U. Ruett

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Improving understanding of RNA structures with the PHENIX/AMBER interface

J. Gray and D. Case

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MicroED: tiny crystals, big opportunities

M. W. Martynowycz, J. Hattne and T. Gonen

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Single-wavelength anomalous dispersion phasing for serial millisecond snapshot crystallography

S. Botha, J. Martin-Garcia, H. Hu, U. Weierstall, M. Fuchs, W. Shi, B. Andi, J. Skinner, H. Bernstein, P. Fromme and N. Zatsepin

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A synthetic molecule stalls pre-mRNA splicing by enhancing cancer-relevant U2AF2–RNA complexes

C. L. Kielkopf, C. F. Feeney, R. Chatrikhi, A. MacRae, G. Alachouzos, Z. Falls, K. M. Laird, J. L. Jenkins, R. Samudrala, A. J. Frontier and M. S. Jurica

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Doing structural coordination chemistry research with limited funds

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Modeling conformationally flexible proteins with X-ray scattering and molecular simulations

M. S. Gildenberg and M. T. Washington

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Crystallographic study of dihydroneopterin aldolase from Helicobacter pylori

G. X. Shaw, S. Cherry, J. Tropea and X. Ji

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Accurate hydrogen position from single-crystal neutron diffraction

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Incorrect tautomer assignment in crystal structures of 1,2,4-triazoles

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Latest advances in serial crystallography at XFELs and synchrotron sources

J. Martin-Garcia, J. Spence and P. Fromme

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Using microgravity at the Inernational Space Station to lead to new therapeutics for Taspase1: a novel cancer target

J. Martin-Garcia, N. Nagaratnam, R. Jernigan, J.-H. Yang, M. Zacks, A. Spinale, M. Giulianotti, B. Mroczkowski, A. Flint and P. Fromme

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Designing molecular terahertz generation crystals: optimal packing could be just one carbon away

G. A. Valdivia-Berroeta, A. X. Wayment, K. C. Kenney, E. W. Jackson, I. C. Tangen, C. B. Bahr, S. J. Smith, D. J. Michaelis and J. A. Johnson

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Using group–subgroup relations to understand the structural instability in rutile VO₂

J. M. Allred, M. A. Davenport, M. J. Krogstad, L. M. Whitt, S. Rosenkranz and R. Osborn

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Structures of TAPBPR/MHC-I and TAPBPR/nanobody complexes: rigidification of dynamic regions on interaction with ligands

J. Jiang, K. Natarajan and D. H. Margulies

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Structural insights into NHEJ: building up an integrated picture of the dynamic DSB repair super complex

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Hydrogen bonding in high-Z′ molecular structures

V. Carta, H. Lin, M. Pink and T. N. Snaddon

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A novel automated optimized 3D printed collimator design for high-pressure scattering

F. Islam, J. Y. Y. Lin, B. Haberl, I. Lumsden, D. Anderson and G. E. Granroth

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Novel homo- and heterometallic linear trinuclear complexes employing N-2-pyrimidylimidoyl-2-pyrimidylamidine ligands

R. Castañeda and J. L. Brusso

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The structure of the Plasmodium falciparum 20S proteasome in complex with the PA28 activator

R. D. Metcalfe, S. C. Xie, E. Hanssen, T. Yang, D. L. Gillett, A. Leis, C. J. Morton, M. J. Kuiper, M. W. Parker, N. J. Spillman, W. Wong, C. Tsu, L. R. Dick, M. D. W. Griffin and L. Tilley

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Probing open metal sites in high-valence metal–organic frameworks by in situ single-crystal X-ray diffraction

Qi Wang, S. Yuan, J. Qin, W. Chen and H. Zhou

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NE-CAT: crystallography beamlines for challenging structural biology research

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

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The Toledo Crystallization Box: a capillary diffusion apparatus for microgravity protein crystallization experiments

C. Schall, E. Obouji and T. Mueser

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Interconnected signatures of quantum spin liquid physics across the barlowite family of quantum magnets

R. Smaha, W. He, J. Jiang, C. Titus, J. Wen and Y. Lee

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MicroED methodology and development

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Effects of zinc ion on oligomerization and pH stability of influenza virus hemagglutinin

J. H. Seok, D. Bi Lee, J. S. An, H. B. Jung, K. R. Han, J.-H. Lee, M. S. Chung and K. H. Kim

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A supramolecular synthon containing two five-coordinate (octaethylporphinato)iron(III) hemes

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

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Supramolecular analysis of a multi-cation hydrated decavandate salt

J. P. Haller, K. J. Haller and A. Chatkon

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Steric effects associated with the photolysis of [Ru(biq)₂(dpb)](PF₆)₂ and [Rb(biq)₂(CH₃CN)₂](PF₆)₂

S. J. Lenze, A. Harding, K. Wyland, A. Jain and C. H. Lake

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Effects of microgravity crystallization on a ligand-induced RNA crystal phase transition

J. R. Stagno, P. Yu, A. Spinale, P. W. Todd, M. Giulianotti and Y.-X. Wang

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Methods and devices for protein crystal growth in space

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

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Structural analysis shows spliceosome-induced closure of an α-helical super-helix in the proto-oncogenic splicing factor SF3b1

D. Maji, A. Grossfield and C. L. Kielkopf

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Neutron diffraction studies of PLP-dependent enzymes

V. N. Drago, S. Dajnowicz, A. Kovalevsky and T. C. Mueser

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Structural characterization of lab-evolved proteins reveals signature sequences required for high-affinity binding to HIV-1 TAR RNA

S. S. Chavali, I. A. Belashov, J. Jenkins and J. E. Wedekind

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Thermal characterization of as-synthesized nano ceria

J. Hanson, M. Abeykoon, Y. T. R. Chitrapu, X. Chen and S.-W. Chan

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The essential pre-mRNA splicing factor U2AF⁶⁵ accommodates divergent nucleotides at the central position of the polypyrimidine 3′ splice site signal

E. Glasser, D. Maji, S. Henderson, M. Pulvino, J. L. Jenkins and C. L. Kielkopf

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Modulation: ordering disorder on a higher dimension

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Crystallographic analysis of tryptophan halogenases AbeH and BorH

Md Ashaduzzaman, K. Lingkon and J. Bellizzi

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Structure determination by microcrystal electron diffraction

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Taking RAS research to space

A. H. Chan, A. Maciag, D. Nissley and D. K. Simanshu

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Phi29 DNA polymerase: structure and sequencing

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Structure of intermediates of the water oxidation reaction in photosystem II

L. Lassalle, J. Kern, M. Ibrahim, K. D. Sutherlin, I. D. Young, R. Chatterjee, S. Gul, F. Fuller, R. Hussein, A. S. Brewster, A. Bhowmick, N. K. Sauter, A. Zouni, J. Messinger, V. K. Yachandra and J. Yano

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[4Fe–4S] cluster-containing human exonuclease V acts as a novel replication fork restart factor

C.-L. Tsai, S. Hambarde, T. K. Pandita and J. A. Tainer

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Tool time: crystallographic tools for specimen extraction, selection and mounting

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Where would you publish this?

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Structure of a self-assembled three-dimensional DNA crystal framework for the precise organization of biomaterials

C. R. Simmons, T. MacCulloch, F. Zhang, Y. Liu, N. Stephanopoulos and H. Yan

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Structural basis of eukaryotic transcription-coupled lesion recognition

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SASE–MAD protein structure determination and charge assignment to metal sites using XFEL crystallography

A. Bhowmick, A. S. Brewster and N. K. Sauter

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A shared vision for macromolecular crystallography over the next five years

A. Förster, S. Brandstetter and C. Schulze-Briese

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A real-time protein crystal growth approach to crystallization on the International Space Station

K. R. Gonzalez-DeWhitt and A. Spinale

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Controlling transport in triphenylene-based metal–organic frameworks

G. Skorupskii, B. A. Trump, T. W. Kasel, C. M. Brown, C. H. Hendon and M. Dinca

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Development of next-generation high-throughput MX beamline at SPring-8

M. Yamamoto, K. Hirata, K. Yamashita, S. Baba, K. Hasegawa, N. Sakai, Y. Kawano, H. Murakami and T. Kumasaka

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Attempts and approximations for a background modeling in pharmaceutical samples in patterns of XRD and S-XRPD

B. A. Ramírez-Almaguer, L. Bucio, M. Reinle-Schmitt and A. Cervellino

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The hows and whys of home-built software: using the COSET program as a case study

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Using time-resolved crystallography and cryo-EM to investigate human DNA repair nucleases

L. S. Beese, Y. Shi and Y. Wang

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Incorporating crystallography into a short-term research experience

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Probing the in situ dynamics of structure–property evolution in hybrid perovskite thin films spincoated from complex fluids by a custom-designed beamline-compatible multimodal measurement chamber

S. Pratap, N. Tamura, C. Stan, Z. Yuan, H. Goudey, A. MacDowell, T.-B. Song, N. Barchi, P. Müller-Buschbaum, C. Sutter-Fella and J. Slack

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Crystallization and order of small molecules and nucleic acids and their protein complexes

S. Huang and L. Hu

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Nucleic acid protein crystallography facilitated by selenium nucleic acids (SeNA)

Z. Huang, A. Kovalevsky, Q. Zhao and L. Hu

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Structural biology in the abyss: SEC-SAXS at deep ocean pressures

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Molecular switches in nanocontainers

Y. Diskin-Posner, L. J. W. Shimon, A. Hanopolskyi and R. Klajn

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Transcription pre-initiation complex with TFIIH reveals transcription-ready repair-regulated helicase machine from combined cryo-EM and crystallography datasets

C. Yan, T. Todd, Y. He, S. E. Tsutakawa, I. Ivanov and J. A. Tainer

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

E. Pryor, R. Mittal and B. Travis

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The Rigaku Oxford Diffraction XtaLAB Synergy: from powder analysis to charge-density studies and protein structure solution

P. Le Magueres, M. DelCampo, K. Saito, J. D. Ferrara, J. Wojciechowski, A. Jones, D. Kucharczyk and M. Meyer

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Using a supercomputer for massive parallel merging of XFEL reflections

R. Bolotovsky, A. S. Brewster, A. Bhowmick, D. Mendez and N. K. Sauter

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Extreme amyloid polymorphism in Staphylococcus aureus virulent PSMα peptides

N. Salinas and M. Landau

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Turning up the heat on dynamic proteins: observing molecular motion in real time with temperature-jump X-ray crystallography

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A century after the Braggs – on locating and refining H-atoms using X-rays and neutrons

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Faster, simpler Bravais lattice determination in S6

L. C. Andrews, H. J. Bernstein, J. Diaz, N. K. Sauter, A. Soares and M. R. Wlodek

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Supportive strategies in STEM education

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Predicting anisotropic thermal displacements from solid-state NMR

G. Pope and J. Harper

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Migrating the fast_dp software package for Python 2 and 3 compatibility

J. Diaz, H. J. Bernstein and A. Soares

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Pervasive approximate symmetry in organic P1 Z > 1 structures

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Opportunities for serial femtosecond crystallography at SwissFEL

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Optimization of macromolecular anomalous diffraction analyses

W. A. Hendrickson and Q. Liu

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The structure of the complex of the cytoplasmic guanine nucleotide exchange factor Ric-8A bound to Gαi1

S. Sprang, L. McClelland, J. Johnston, C. Yates-Hansen, T.-C. Mou and K. Zhang

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Visualizing the long non-coding subgenomic flavivirus RNAs in solution

Y. Zhang, Y. Zhang, J. Ma and X. Fang

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Using X-ray footprinting to investigate protein interactions and conformation

C. Y. Ralston and S. Gupta

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An EPR and crystallographic investigation of copper-doped cadmium creatinine sulfate

M. J. Colaneri, S. J. Teat and J. Vitali

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Apoptosis-inducing factor: mechanistic insights and therapeutic opportunities from a metabolic allosteric switch

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

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Structural interrogation of proteins involved in the biosynthesis of 10-membered enediyne anticancer natural products

A. Kosgei, M. Miller, D. Xu and G. N. Phillips

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Advancing cross-scale understanding of reactive fluid induced chemo-morphological changes in multi-phase environments using X-ray and neutron scattering measurements

G. Gadikota, M. Liu and H. Asgar

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Analysis of Martian analogs using benchtop XRD and XRF

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X-ray crystal structure determination of LTA₄H:4MDM:PGP analogue complex and characterization of the aminopeptidase enzyme mechanism

K. H. Lee, S. H. Lee, M. Burdick, Z. Zheng, Y. M. Shim, M. Paige and S. M. Noble

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Future possibilities for microED in studying IDRs

E. Danelius, J. Hattne, M. Martynowycz, S. Halaby and T. Gonen

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Processing data from new XFELs in cctbx.xfel and DIALS

A. S. Brewster, A. Bhowmick, R. Bolotovsky, D. Mendez and N. K. Sauter

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ShelXle: a Qt graphical user interface for SHELXL

C. B. Hübschle

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Successful experimental quantitative charge-density feasibility study of grossular under high pressure

R. Gajda, M. Stachowicz, A. Makal, S. Sutuła, P. Fertey and K. Woźniak

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Consideration of improved data accuracy in solvent removal and crystal processing using the deep UV laser

A. Harada, N. Matsugaki, M. Hikita and T. Senda

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Mechanisms of opening and closing of the bacterial replicative helicase

D. Jeruzalmi, J. Chase, A. Catalano, A. J. Noble, E. T. Eng, P. D. B. Olinares, K. Molloy, D. Pakotiprapha, M. Samuels, B. Chait and A. D. Des Georges

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Cysteine modification-gated protein dynamics explored using X-ray diffuse scattering

M. A. Wilson, M. DasGupta, Z. Su, C. H. Yoon, M. E. Wall and H. van den Bedem

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3D printing of molecular models to support undergraduate and graduate teaching and research

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Cryo-trapping crystal studies of photoreceptor PixJ yield new insights into its photoconversion mechanism

J. A. Clinger, E. S. Burgie, M. D. Miller, A. Cohen, R. D. Vierstra and G. N. Phillips Jr

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Comprehensive strategy for efficient generation of well diffracting crystals

M. Senda and T. Senda

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Selective solvent capture by molecular assemblies of diosmium sawhorses

G. L. Powell and C. B. Powell

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Crystal chemistry, phase diagrams and thermoelectric properties of the Ca–M–Co–O (M = Sr, Zn, La, Sm, Eu, Gd and Dy) systems

W. Wong-Ng, W. Laws, S. Lapidus, J. Martin and J. A. Kaduk

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Structural elucidation of supramolecular complexes in immunity

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Flexible tethering of ASPP proteins facilitates PP-1c catalysis

M. Glover, Y. Zhou, R. Millott, H. J. Kim, S. Peng, R. A. Edwards, T. Skene-Arnold, M. Hammel, J. A. Tainer and C. F. B. Holmes

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Using the anomalous scattering of iodide to elucidate the mechanism of anionic inhibition of PEPCK

S. Barwell and T. Holyoak

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Predicting Martian mineral compositions in situ: crystal chemical techniques

S. M. Morrison, R. T. Downs, D. F. Blake, D. T. Vaniman, D. W. Ming, A. H. Treiman, C. N. Achilles, R. M. Hazen, A. S. Yen, R. V. Morris, E. B. Rampe, T. F. Bristow, S. J. Chipera, N. Castle, V. Tu and R. Walroth

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Structure of the XPA DNA binding domain and RPA high-affinity DNA binding domains on a model NER substrate

W. J. Chazin, A. M. Topolska-Woś, N. Sugitani, J. J. Cordoba, H. S. Kim, J.-E. Yeo, D. Rosenberg, M. Hammel and O. D. Schärer

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Extending the structural boundaries of quasiracemate formation by shape mimicry

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Protection of abasic sites during DNA replication by a stable thiazolidine protein–DNA crosslink

B. F. Eichman, P. S. Thompson, K. M. Amidon, K. N. Mohni and D. Cortez

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A solid-state NMR perspective of the hydrogen-atom location and energetics in low-barrier hydrogen bonds

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Structure-based drug design: synergy of structural biology and computational methods

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Microfocus X-ray sealed tube sources with diamond hybrid anode technology for Cu, Mo and Ag radiation

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

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The use of Bayesian inference in the characterization of materials and thin films

J. L. Jones, R. Broughton, T. Iamsasri, C. M. Fancher, A. G. Wilson, B. Reich and R. C. Smith

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Cloud computing tools for training the next generation of cryo-EM structural biologists

M. A. Cianfrocco

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Chirality using a synchrotron

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Magnetic skyrmion spin texture hosts and detection using small-angle neutron scattering

R. L. Dally, W. D. Ratcliff, M. Bleuel, L. Zhang, S.-W. Cheong and J. W. Lynn

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Protein and Crystallography Facility at the University of Iowa

Z. Xu, N. Schnicker, S. Baruah, P. Rogers, I. Petros and L. Gakhar

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Diffraction quality optimization and data collection at ambient temperatures under humidity-controlled conditions

S. Russi, J. Wierman and A. Cohen

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Effects of inhibition of the catalytic domain of histone lysine demethylase KDM5

J. R. Horton, Q. Chen, Xu Liu, C. B. Woodcock, X. Zhang and X. Cheng

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Peptide solids as a home for organic species and solid-state reactions

D. V. Soldatov, A. J. Smith and F. I. Ali

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Magnetic PDF analysis: a tool for making geometrically frustrated magnets less frustrating

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RAF restrained and ready for RAS

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Imaging virus assemblies with in situ cryo-EM

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Structure-guided discovery of dual recognition chemibodies

A. C. Cheng, E. M. Doherty, S. Johnstone, E. F. DiMauro, J. Dao, A. Luthra, J. Ye, J. Tang, T. Nixey, X. Min, P. Tagari, L. P. Miranda and Z. Wang

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Structural analysis and biological profile of a novel hydroxy-chalcone

H. B. Napolitano, J. M. F. Custodio, W. F. Vaz, G. L. B. Aquino and B. J. Neves

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High-pressure topotactic transition of layered CsCoO₂ to stuffed cristobalite form

B. J. Campbell, N. Z. Ali and M. Jansen

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Co-crystallization with Dab antibody fragments: a universal method for the introduction of synthetic symmetry

C. Chesterman and E. Arnold

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Solution-processed 2D layered perovksites for high-sensitivity X-ray detector

H. Tsai, F. Liu, K. Fernando, B. Scott, S. Tretiak, D. Ta Vo, J. Strzalka and W. Nie

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Hotspots API: a toolkit for the application of fragment hotspot mapping to structure-based drug discovery

P. Curran, C. Radoux, M. Smilova, A. Higueruelo, R. Sykes, A. Bradley, W. Pitt, D. Spring, T. Blundell and J. Cole

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Frustrated magnetism on Nd-based Shastry–Sutherland (SS) lattices

G. Sala, M. Stone and A. Christianson

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Pillarplexes as molecular functional pores in the solid state

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SEC–SAXS on an in-house laboratory instrument

S. Skou, S. Bucciarelli, S. R. Midtgaard, M. N. Pedersen, L. Arleth and B. Vestergaard

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Single-crystal neutron diffuse scattering of layered ferromagnet Fe_3−xGeTe₂

Y. Liu, S. Calder, A. May and Y. Hui

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Data analysis for synchrotron microcrystal native-SAD phasing

Q. Liu, G. Guo, P. Zhu, M. R. Fuchs, W. Shi, B. Andi, Y. Gao, W. A. Hendrickson and S. McSweeney

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Two new beamlines at NSLS-II for micro-focus, serial and highly automated macromolecular crystallography

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Structural knowledge or X-ray damage? Dose-dependent case studies on xylose isomerase revealing structural perturbations

E. H. Snell, H. Taberman, C. S. Bury, M. J. van der Woerd and E. F. Garman

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Structural consequences on transforming growth factor beta-1 activation from near-therapeutic X-ray doses

T. R. Stachowski, T. D. Grant and E. H. Snell

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A supramolecular toolkit for molecular structure determination

Y. Li, C. T. Hu, S. Tang, A. Yusov, J. Rose, A. Borrfors and M. D. Ward

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Inclusive STEM group dynamics using an analysis of social identities and intersectionality

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Two-dimensional ordering phase brought on by the destabilization of the VO₂ rutile structure in V_0.81Mo_0.19O₂

M. A. Davenport, M. J. Krogstad, L. M. Whitt, S. Rosekranz, R. Osborn and J. M. Allred

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Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis

D. Dranow, D. Lorimer, T. Edwards, W. Van Voorhis and P. Myler

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Adventures with CRYSTALS: developing methods and tools with an in-house refinement code

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Structural and mechanistic basis for CBP/P300 recruitment to the Notch transcription complex

E. Kolb, D. Hall, J. Webb and R. Kovall

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Examples of the direct phasing of protein structures with high solvent contents

M. D. Miller, H. He, W.-P. Su and G. N. Phillips Jr

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Synchrotron X-ray characterization and the development of a biomaterials pipeline at DuPont

J. D. Londono and L. Clinger

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Processing simultaneously collected MAD data from two closely spaced (90 eV) wavelengths measured at an X-ray free-electron laser

D. Mendez, W. Weis, A. Brunger, S. Wakatsuki and N. Sauter

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Hooked on crystallography

M. Ruf and B. C. Noll

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Evolution of a bifunctional reductase/Diels–Alderase for fungal indole alkaloid biosynthesis

Q. Dan, S. A. Newmister, K. R. Klas, A. E. Fraley, R. S. Paton, K. N. Houk, R. M. Williams, D. H. Sherman and J. L. Smith

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Stacking faults in layered electrode materials: developments in structure solutions for diffraction data

A. Brady, W. Sun, J. L. Durham, E. S. Takeuchi, K. J. Takeuchi, A. C. Marschilok, M. Naguib, L. Vlcek and H.-W. Wang

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Molecular dynamics simulations of diffuse scattering

D. Wych, M. E. Wall and D. Mobley

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Developing a shared computing and networking infrastructure for the ALS-ENABLE structural biology program at the Advanced Light Source

S. Classen, J. Holton, C. Ralston, G. Hura, J. Nix and P. Adams

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How to remedy incorrect duplicates in the CSD?

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Detecting asymmetry and lateral heterogeneity caused by antimicrobial peptides in fluid lipid bilayer membranes

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Identifying the effects of N-glycan differences between Nicotiana benthamiana and Pichia pastoris on recombinant enzymes

N. Fraser, N. Nava and D. Rose

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Sensitizing solid-state NMR spectroscopy for the characterization of pure and formulated pharmaceuticals

A. V. Wijesekara, D. A. Hirsh, S. L. Carnahan, A. Venkatesh, J. W. Lubach, K. Nagapudi and A. J. Rossini

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Locating hydrogen atoms with sensitivity-enhanced NMR spectroscopy

A. V. Wijesekara, A. Venkatesh, S. L. Carnahan, J. W. Lubach, K. Nagapudi and A. J. Rossini

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Cryo-EM workshop: lectures on cryo-EM image formation and 3D reconstruction

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Crystallization of an archaeal dihydroorotase

J. Vitali, H. E. Newman, J. C. Nix, A. K. Singh and M. J. Colaneri

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Long-range and local structure of Sr_xBa_1−xNb₂O₆ (x = 0.33 and 0.67) from room temperature to 720 K

C. Li and Y. Zhang

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Characterization of the β-barrel assembly machinery in nanodiscs using cryo-EM

R. Wu and N. Noinaj

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The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC)

W. Minor, M. Grabowski, P. Porebski, M. Cymborowski and D. R. Cooper

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Solving structures by native SAD at room temperature

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

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The death of powder – micro-electron diffraction with EIGER

C. Schulze-Briese, A. Förster, P. Hofer, S. De Carlo, L. Piazza, J. T. C. Wennmacher and T. Grüne

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What is a crystal: the question comes full circle

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Fast native-SAD phasing at 3.75 keV with the JUNGFRAU detector

V. Olieric, F. Leonarski, N. Matsugaki, S. Redford, A. Mozzanica, T. Tomizaki, C.-Y. Huang, M. Hikita, Y. Yamada, T. Senda and M. Wang

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Model-free analysis of small-angle scattering data of mesoporous and microporous carbons

A. Petzold, S. Mascotto, E. Härk, G. Goerigk and M. Ballauff

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Structural basis for iron piracy by Neisserial lactoferrin binding protein B

R. Yadav, S. Chakravarthy, C. Daczkowski and N. Noinaj

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

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

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Use of microgravity for the preparation of the large-volume crystals required in neutron diffraction studies

T. Mueser, V. Drago and C. Schall

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Insight into molecular-level interactions between imidazolium-based ionic liquids and cellulose combining NMR, SAXS and MD simulations

A. Annamraju, N. D. Smith, L. Petridis, H. O'Neill, S. V. Pingali, S. Chmely and N. Labbé

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Adding new dimensions to in situ and operando experiments

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

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Contact-dependent growth inhibition tRNase toxin-immunity protein complexes from Escherichia coli 3006 and Klebsiella pneumoniae 342

K. Michalska, W. H. Eschenfeldt, L. Stols, G. C. Gucinski, C. W. Goulding, C. S. Hayes and A. Joachimiak

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Grid preparation and data collection for cryo-EM

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Copper cyanide polymers – new directions

P. W. R. Corfield, L. N. Rachid, D. J. Garcia and A. N. McCostis

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Solution structure of an intramembrane aspartyl protease by SANS

R. L. Lieberman, S. H. Naing, R. Oliver, K. L. Weiss and V. Urban

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Issues of diversity and inclusion for the sciences

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Local structure investigation of rapidly synthesized W_xV_1−xO₂

C. Wilson, A. Gibson, J. Argo, W. Xu and V. Doan-Nguyen

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A pesky little thing... should I just give up?

M. Ruf, I. A. Guzei and B. C. Noll

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Next-generation home-lab systems for the changing structural biology landscape

M. M. Benning and M. Mrosek

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NMR crystallography advancements for exploring polymorphism

M. Baias, R. Mathew, I. Sergeyev, K. Uchman, M. Rosay, F. Aussenac, W. Maas, C. J. Pickard and B. Kahr

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ZBTB24 regulates gene transcription by recognizing the core promoter of CDCA7

R. Ren, J. R. Horton, X. Zhang, T. Chen and X. Cheng

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Time? Space? Crystals? Love is the answer? Love is the answer

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Mechanistic insights into the superexchange-interaction-driven negative thermal expansion in CuO

Y. Zhang, M. McDonnell, S. A. Calder and M. G. Tucker

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Structural chemistry of actinide chloride complexes

J. N. Wacker and K. E. Knope

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A library of shortcuts for faster image making with PyMOL

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Autoscoring of protein crystallization drops in ROCK MAKER using MARCO

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Volumetric and hygrometric performance of the NT8, an advanced liquid handler for high-throughput crystallization screening

M. Aggarwal, W. Damrau and D. Rodionov

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Practical aspects of sample concentration and buffer exchange utilizing a miniaturized tangential flow filtration (TFF) system

B. Logan and D. Rodionov

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Local magnetic cluster size identified by neutron total scattering in site-diluted spin glass Sn_xFe_4−xN for x = 0.88

Y. Zhang, T. Scholz, R. Dronskowski, M. McDonnell and M. G. Tucker

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Hydrogen bonding and symmetry relationships in quantum materials

E. E. Rodriguez

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Building the future of crystallography though active engagement

S. Ward and A. Sarjeant

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Contrast variation with resonant soft X-ray scattering for soft materials

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Hydrogen-bonding in the enol tautomer of 1,3-diketones: insights from ^2/1H isotope effects on NMR parameters in the solid state as well as computational chemistry

R. E. Wasylishen, M. A. Matlinska, G. M. Bernard, V. V. Terskikh and A. Brinkmann

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The emergent relationship between solvent-free chemistry, crystal engineering and mineralogy

T. Friščić and I. Huskić

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Z-contrast enhancement for small-protein cryo-EM structure determination

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From 1972 to GSAS-II

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Structural analysis by stochastic differential scanning calorimetry

A. Sherman, C. Smith, A. Geiger, P. Stroud, J. Hinds and G. Simpson

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Non-negative matrix factorization for isolating damage-free reflections in macromolecular synchrotron data collection

S. Sarkar, H. Florian, Y. Liu and G. J. Simpson

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In situ powder X-ray crystallography for gas sorption in metal–organic frameworks

H. Z. H. Jiang, J. Oktawiec, R. Torres-Gavosto, E. Kim, B. A. Trump, C. M. Brown and J. R. Long

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Integration of results from time-resolved serial crystallography and spectroscopy in the catalysis of ceftriaxone by beta-lactamase

J. L. Olmos Jr, H. A. Chaires, M. D. Miller and G. N. Phillips Jr

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Oxidation state assignment in cerium nanoclusters: conflicting conclusions from single-crystal X-ray diffraction and spectroscopic data

J. A. Bertke, J. N. Wacker and K. E. Knope

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An isoreticular family of expanded photo-redox active titanium metal–organic frameworks

D. A. Vazquez-Molina, M. W. Logan, Z. Chen, J. K. Harper, K. W. Chapman and F. J. Uribe-Romo

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In situ neutron PDF measurements of material in transformation: MXene and ferrite case studies

P. C. Metz and K. Page

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Structural variability and luminescence color tuning in lanthanide–organic hybrid materials

R. L. Ayscue III, C. P. Verwiel and K. E. Knope

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One million structures and counting

S. Ward and A. Sarjeant

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Crystal structure of the UDP-glucose pyrophosphorylase from Yersinia pestis, a drug target for new anti-plague agents

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

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Obtaining anisotropic atomic displacements from NMR methods

J. Harper and G. Pope

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Protein crystals are ∼50% 'solvent'. What is 'solvent'?

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

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Data analysis in real time with RAPDv2.0

F. V. Murphy, J. P. Schuermann, K. Perry, D. B. Neau and K. Rajashankar

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Quartz. Rocks. Education. The crystallographic contributions of Elizabeth A. Wood

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The Rigaku XtaLAB Mini for use across the undergraduate curriculum to teach single-crystal X-ray crystallography

S. Eagle and R. Mohseni

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In situ GIWAXS and GISAXS studies of surfactant-templated metal oxide film formation and thermal transformation

S. E. Rankin, M. A. Khan, Y. He, S. Z. Islam, S. Nagpure, S. Das, B. L. Knutson and J. Strzalka

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Synthesis and X-ray powder diffraction characterization of Ca₁₂Ga₁₄O₃₃

C. J. Rawn, J. R. Salasin and S. E. A. Schwerzler

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High-pressure studies of zeolitic imidazolate frameworks (ZIFs)

N. L. Ross, J. Zhao, A. Katsenis, T. Friščić and W. Chen

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Protein AMPylation by an evolutionarily conserved pseudokinase

D. R. Tomchick, A. Sreelatha, S. S. Yee, V. A. Lopez, B. C. Park, L. N. Kinch, S. Pilch, K. A. Servage, J. Zhang, J. Jiou, M. Karasiewicz-Urbańska, M. Łobocka, N. V. Grishin, K. Orth, R. Kucharczyk, K. Pawłowski and V. S. Tagliabracci

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Structural basis of SETD3 as an actin histidine methyltransferase

S. Dai, J. R. Horton, X. Zhang, A. W. Wilkinson, Or Gozani and X. Cheng

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Magnetization plateaus in Tb₂SrFe₂O₇

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Signs of a 'time crystal' in a surprising place

S. Barrett, J. Rovny and R. Blum

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Structural basis for preferential binding of human TCF4 to DNA containing 5-carboxylcytosine

J. Yang, J. R. Horton, X. Zhang and X. Cheng

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Interplay of electrostatic interactions, nanoparticle dispersion and ion transport in ionomer nanocomposites

A. Jansto, A. Balwani, T. Martin, R. Jones and E. M. Davis

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A chronicle of single-crystal neutron diffraction at Oak Ridge

B. C. Chakoumakos

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Small-angle neutron scattering study of enzyme encapsulation in nanoporous metal–organic frameworks

L. He, X. Wang, S. Qian and S. Ma

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SANS study of structures and deuterium incorporation into vegetative leaf stalks of deuterated kale (Brassica oleracea)

Z. Yang, S. V. Pingali, H. O'Neill, S. Bhagia, B. R. Evans, B. H. Davison and A. Ragauskas

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Polymorphism and its influence on metathesis reactions

R. D. McAuliffe, P. K. Todd, J. R. Neilson and G. M. Veith

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Credible measures of resolution limits

Z. Otwinowski, D. Borek, M. Cymborowski, P. Porebski and W. Minor

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Structural and cellular analyses of cancer-associated mutations in DNA repair enzymes

B. E. Eckenroth, A. Prakash, B. L. Carroll, J. B. Sweasy and S. Doublié

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Discovering new polymorphs of paracetamol via melt crystallization

C. T. Hu, A. G. Shtukenberg, M. Tan, L. Vogt-Maranto, E. J. Chan, W. Xu, J. Yang, M. E. Tuckerman and B. Kahr

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It's all about the numbers: achieving best-quality data with the Bruker PHOTON III CPAD detector

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

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Decomposition methods for analysis of specific radiation damage

D. Borek, R. Bromberg, M. Cymborowski, P. Porebski, W. Minor and Z. Otwinowski

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Explore the symmetry encoding in atomic pair distribution function (PDF) with convolutional neural network (CNN)

C.-H. Liu, Y. Tao, D. J. Hsu, Q. Du and S. J. L. Billinge

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Hydrogen bond nets in dithionate metal salt crystals

R. A. Burrow and R. Duarte

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SER-CAT scientific highlights and beamline upgrade, and user program during the APS shutdown

B.-C. Wang, J. Rose and J. Chrzas

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Structural basis of CO₂ adsorption in a porous metal–organic framework material

A. J. Allen, W. Wong-Ng, E. Cockayne, J. T. Culp and C. Matranga

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Investigation of an in situ chemically formed SEI from bis(fluorosulfonyl)imide based electrolyte on ordered mesoporous carbons

C. J. Jafta, C. A. Bridges, X.-G. Sun, H. M. Meyer, W. T. Heller, M. J. Cunneo, P. Paranthaman and S. Dai

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Extending an invitation and providing a seat at the table: tools and methods for diversifying the work force in universities and biotechs

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Structural features of the formation of iHOF materials

P. Bombicz, L. Bereczki, N. V. May, R. Palkó, D. V. Horváth, T. Soós and T. Holczbauer

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Updated validation and deposition tools in the Phenix GUI

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

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Adventures in symmetry with GSAS-II

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ACT domain of Bacillus anthracis prephenate dehydrogenase acts as tyrosine sensor and inhibits the enzyme via a mechanical switch

I. G. Shabalin, A. Gritsunov, J. Hou, J. Lipowska, C. D. Miks, D. R. Cooper, W. Minor and D. Christendat

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Reduction and refinement choices

B. Mercado, P. Holland and I. Coric

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Misbehaving twins: how messy is too messy

S. J. Smith and G. Valdivia

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Complex form landscape of a chiral solid solution: where does one form end and the next begin?

K. J. Gagnon, J. Li, A. Medek, M. Navamal, H. Shi and S. Sharpe

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Locating H atoms: active-site protomer/tautomer state determination using routine macromolecular X-ray diffraction and BUSTER/DivCon

O. Y. Borbulevych and L. M. Westerhoff

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Time-resolved solution scattering for structural biology research at SSRL BL4-2

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

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Local environment and structure of ∊-VOPO₄ cycled with graphene

K. M. Wiaderek, C. Siu, I. D. Seymour, S. Britto and N. A. Chernova

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Dynamic sampling for minimizing crystal damage prior to diffraction data collection

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Towards the architecture of the TOC protein complex

K. Srinivasan, R. Wu, A. Gonzalez and N. Noinaj

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Creating and maintaining a diverse pipeline: a center-wide model and its application to individual laboratories

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Quantifying the resolvability in cryo-EM structures

W. Chiu and G. Pintilie

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New capabilities at beamline 11-ID-B of the Advanced Photon Source

O. J. Borkiewicz, U. Ruett, K. Beyer and L. Gallington

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High-symmetry metal–organic frameworks as matrices for organic-based substitutional solid solutions

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New insights into organic intergrown polymorphic materials

L. N. Dawe, Z. Schroeder, L. K. Hiscock, C. V. Stan and P. D. Boyle

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Rapid synthesis and in situ X-ray scattering of vanadium dioxide

V. Doan-Nguyen, C. Wilson, A. Gibson and J. Argo

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Ice formation and solvent nanoconfinement in protein crystals

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

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Resolution and dose dependence of radiation damage in biomolecular systems

H. Atakisi, L. Conger, D. Moreau and R. E. Thorne

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The β-barrel assembly machinery in motion

N. Noinaj, J. W. Bakelar, R. Wu, C. Sun, K. Lundquist, T. White, T. Klose, W. Jiang and J. C. Gumbart

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SANS contrast applied to study hierarchical structure of plant biomass during assembly and deconstruction

S. V. Pingali, B. Evans, L. Petridis, V. Urban, J. Smith, B. H. Davison and H. O'Neill

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Pushing surface X-ray probes toward mesoscale and ultrafast transient

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Crystallographic study on estimation of the valence of each of the four Mn atoms in Photosystem II using anomalous diffraction techniques

Y. Umena, K. Kawakami, N. Kamiya, Y. Kawano, K. Yamashita, H. Ago, M. Yamamoto and J.-R. Shen

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Characterizing macromolecular samples using SAXS and WAXS

A. Criswell, M. Del Campo and T. Hendrixson

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Structure of the WFIKKN2 Follistatin domain and insight into GDF8/11 antagonism

J. C. McCoy and T. B. Thompson

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Pre-nucleation induced fast ordering in block-copolymer films with dynamic zone annealing

M. Singh, J. Strzalka, S. Satija and A. Karim

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Painting with X-rays: virtual beams for ideal data collection

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Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function (PDF) data

S. Banerjee, C.-H. Liu, K. M. O. Jensen, P. Juhas, J. D. Lee, M. Tofanelli, C. J. Ackerson, C. B. Murray and S. J. L. Billinge

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Continuity of solids between amorphous and crystalline states – insights from synchrotron X-ray pair distribution function (SXPDF) studies

S. R. Byrn, G. de Araujo, P. Smith and C. Benmore

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Probing the electrode–electrolyte interface with in operando neutron scattering

C. A. Bridges, C. Jafta, X. Sun, M. Paranthaman, W. Heller, L. He, G. Jensen, G. Veith, S. Mahurin and S. Dai

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Tracking water and hydroxyl species at nanomaterial surfaces and interfaces

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Tuned effector functions and adduct structures of an engineered human Fc fragment

T. Gallagher, C. McCullough, R. Brinson, J. Ahn and N. Dimasi

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Cryo-EM structure of human ATP-citrate lyase in complex with a potent inhibitor

J. Wei, S. Leit, J. Kuai, E. Therrien, S. Rafi, H. J. Harwood Jr, B. DeLaBarre and L. Tong

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Micro electron diffraction is a quick and versatile tool for structure determination of macromolecules and small molecules

A. Yakushevska and S. Reyntjens

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Structure and dynamics of chloride ion pumping rhodopsin revealed by time-resolved SFX and atomic molecular dynamics simulations

H. Liu, J.-H. Yun, X. Li, J.-H. Park, Z. Jin, Y. Shi, C. Li, H. Hu, Y. Wang, S. Pandey, S. Carbajo, N. Zatsepin, U. Weierstall, M. Hunter, M. Liang, T. J. Lane, C. H. Yoon, R. Sierra, M. Schmidt and W. Lee

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Spin and charge stripes in trilayer nickelates

D. Phelan, J. Zhang, Y.-S. Chen, D. M. Pajerowski, H. Zheng, A. S. Botana, L. Harriger, J. Rodriguez-Rivera, J. P. C. Ruff, N. J. Schreiber, B. Wang, M. R. Norman, S. Rosenkranz and J. F. Mitchell

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Soft X-ray characterization of block copolymers for directed self assembly

R. J. Kline and D. F. Sunday

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Local structural study of novel Mott-insulating cousins of the iron pnictides

B. Karki, A. Alfailakawi, B. A. Frandsen, J. C. Neuefeind, M. Everett and B. Freelon

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Single-particle diffraction with the X-ray free-electron laser: new opportunities to study structure and function in biology

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Recent developments in fluctuation X-ray scattering at X-FELs

K. Pande, J. J. Donatelli, C. Gati, M. Hunter, R. A. Kirian and P. H. Zwart

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Resolution, data quality metrics and diffraction limits: consolidation and outlook for macromolecular crystallography

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

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Phase evolution of cathode materials in contact with ceramic electrolytes in solid-state batteries

J.-H. Kim, C.-Y. Yu, J.-B. Choi and V. Anandan

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The dynamic behavior of polymer integrated crystals

J. Bailey, L. Zhang and A. Tezcan

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In situ ambient-pressure synthesis of nonstoichiometric Ag₃O: phase abundance, unit-cell parameters and c/a as a function of temperature

P. J. Schields, N. Dunwoody and D. Field

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Photoactivation of bacterial phytochromes studied by time-resolved crystallography

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Optimizing data quality in injector-based serial millisecond crystallography

N. Zatsepin, S. Botha, J. Martin-Garcia, H. Hu, U. Weierstall, W. Shi, B. Andi, J. Skinner, H. Bernstein, P. Fromme and M. Fuchs

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Mixed-linkage ubiquitin chains as complex regulators of cellular signaling pathways

S. Rahighi, H. van den Bedem and S. Wakatsuki

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Data collection and processing with a direct electron detector

J. Hattne, M. W. Martynowycz and T. Gonen

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Atomic structure of nanomaterials by resonant high-energy XRD

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Structural dynamics of nanoalloy catalysts inside fuel cells by combined in operando X-ray spectroscopy and total scattering

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Relating nanostructure to macroscopic properties using a laboratory rheo-SAXS setup

A. Keilbach, J.-L. Brousseau and G. Langenbucher

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Determination of structures from defined nanocrystalline regions by scanning nanobeam diffraction tomography

M. Gallagher-Jones, K. C. Bustillo, C. Ophus, J. Ciston, A. M. Minor and J. A. Rodriguez

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Effect of cooling rate on crystal polymorphism in beta-nucleated isotactic polypropylene as revealed by a combined WAXS/FSC analysis

A. M. Gohn, A. M. Rhoades, N. Wonderling and R. Androsch

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Visualization of the core of a modified Amyloid-β polymorph with MicroED

R. A. Warmack, D. R. Boyer, C.-T. Zee, L. S. Richards, M. R. Sawaya, D. Cascio, T. Gonen, D. S. Eisenberg and S. G. Clarke

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Grid preparation and data collection for cryo-EM

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Optimizing and evaluating protein microcrystallography experiments: strengths and weaknesses of X-rays and electrons

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Deciphering the 'fuzzy' interaction of FG nucleoporins and transport factors using SANS

D. Cowburn, S. Sparks, D. B. Temel and M. P. Rout

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Development of electron diffraction techniques for ab initio crystal structure determination and phase analysis – from zeolites to proteins

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Neutron-based static and dynamic biomembrane studies enabled by deuterium

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Make MicroED an efficient tool for ultra-high-resolution structural determination

X. Li, H. Zhou, F. Luo, Z. Luo, D. Li and C. Liu

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Using high-pressure X-ray powder diffraction to explore plastic and elastic deformations in ultra-hard transition metal borides

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Understanding the structure and function of spliceosome through cryo-EM

X. Li, S. Liu, H. Zhou and R. Zhao

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Cryo-EM of small proteins using designed assemblies as modular scaffolds

T. O. Yeates, Y. Liu, D. Huynh and M. Agdanowski

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Analysis of electric-field stimulated time-resolved X-ray crystallography data

D. Hekstra, B. R. Lee, K. M. Dalton and R. Ranganathan

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Recent algorithmic advances for single-particle cryo-EM

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Background modelling in transmission X-ray powder diffraction (XRPD) of pharmaceutical compounds: a comparative analysis of different approaches

B. A. Ramírez Almaguer, M. Reinle-Schmitt, M. Morin, L. Bucio, A. Cervellino and F. Gozzo

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Structural basis of tubulin recruitment and assembly by microtubule polymerases

S. Nithianantham, B. D. Cook, F. Chang and J. Al-Bassam

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Biochemical and structural investigation of the dynamic regulation mechanism of pyruvate kinase muscle isoform 2 using amino acids

S. Nandi and M. Dey

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Medical contrast media as possible tools for SAXS contrast variation

F. Gabel, S. Engilberge, J. Pérez and E. Girard

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A conserved PLPLRT/SD motif within the C-terminal tail of STING mediates the recruitment and activation of TBK1

P. Xu, B. Zhao and P. Li

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Radiation decay of thaumatin crystals at three X-ray energies

G. Rosenbaum, D. Liebschner, M. Dauter and Z. Dauter

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Quality versus resolution in cryo-EM maps

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New opportunities for structural biology research at SSRL

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MD-assisted refinement of X-ray coordinates

O. Mikhailovskii, Yi Xue and N. R. Skrynnikov

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Exploring the SPARK of science with a new light

V. Stojanoff, L. Miller and A. Perez

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New polymorphs of isoniazid: discovery from melt experiments

K. Zhang, C. Hu, A. G. Shukenberg, N. Fellah and M. D. Ward

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NMR crystallography using quadrupolar nuclei: applications to active pharmaceutical ingredients and multi-component crystals formed by mechanochemical syntheses

A. A. Peach, C. S. Vojvodin, L. M. Abdulla, S. T. Holmes, I. Huskic, T. Friscic and R. W. Schurko

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From art to science: advanced cryocooling technology for biomolecular cryocrystallography

B. Apker, J. Frank, D. Closs and R. Thorne

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Structural insights into catalytic versatility of the flavin-dependent hydroxylase (HpaB) from Escherichia coli

J. P. Rose, X. Shen, D. Zhou, Y. Lin, J. Wang, S. Gao, P. Kandavelu, H. Zhang, R. Zhang, B.-C. Wang, Q. Yuan and Y. Yan

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The importance of measuring the solvent quality of unfolded proteins

T. R. Sosnick, J. A. Riback, M. A. Bowman, A. M. Zmyslowski, A. Rodriguez, K. W. Plaxco and P. L. Clark

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SAXS and X-ray crystallographic studies of the assembly of the CARD promoter of the apoptosome

S.-C. Lin, T.-W. Su and Y.-C. Lo

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Update from the Life Science X-ray Scattering (LiX) beamline at NSLS-II

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chameleon: next-generation sample preparation for cryo-EM based on Spotiton

M. C. Darrow, J. P. Moore, R. J. Walker, K. Doering, P. Thaw and R. S. King

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Experimental and computational solid form landscape of a pharmaceutical molecule

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Current status of X-ray powder diffraction in pharmaceutical industry

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Empirical lead generation by crystallographic screening of fragment libraries

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A capillary device for growing large protein crystals

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

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Laboratory-scale growth of organic crystals from the melt

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Myxobacterial phytochromes as light-regulated enzymes suitable for XFEL studies

E. Stojković, M. Carrillo, J. Sanchez, M. Noda, D. Feliz, S. Pandey and M. Schmidt

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Integrating SAXS and complementary techniques for structure determination of biomolecules

A. Keilbach, J.-L. Brousseau and T. Madl

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Exploring the crystal structure and functional role of the lectin domain from the staphylococcal biofilm protein Aap

J. J. Maciag, C. T. Chaton, A. Yarawsky and A. B. Herr

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Cooperative changes in solvent exposure identify cryptic pockets, conformational switches and allosteric coupling

J. R. Porter, K. E. Moeder, C. A. Sibbald, M. I. Zimmerman, K. M. Hart, M. J. Greenberg and G. R. Bowman

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Synthesis of Cu and Co complexes of bosentan and study of solubility at different pHs

J. A. Henao, J. J. Ramírez and R. A. Toro H.

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Utilizing synchrotron-based X-ray scattering in polyolefin research

T. Fitzgibbons, M. Mejia, M. Behr and B. Landes

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Engineering slow-acting mono-Zn variants of metallo β-lactamases as a crystallographic and spectroscopic platform for drug discovery

B. A. Shurina, J. VanPelt, M. Morris, J. Montgomery, M. Orishcak, R. Bonomo, J. Nix and R. C. Page

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Probing the thermal stability and X-ray crystal structures of select members of the Verona integron-encoded metallo-β-lactamase 2 family

J. Montgomery, M. Orischak, M. Morris, B. A. Shurina, Z. Cheng, C. Bethel, W. Fast, R. Bonomo, J. Nix, M. Crowder and R. C. Page

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A database of high-quality protein residues for reference data, library construction and motif analysis

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

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Scalable synthesis of a cyclobutane-1,2-diacid building block from trans-cinnamic acid via photoreaction

H. Amjaour, Z. Wang, M. Mabin and Q. R. Chu

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Powder diffraction – pragmatic, precise or both?

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Analysis of differences in crystal movements from gas-releasing crystals as dictated by lattice energy interactions

D. J. Shields, K. Sambath, D. Karothu, S. Schramm, P. Naumov and A. Gudmundsdottir

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Determining the reactivity of photodynamic crystals of o-azidostilbene

L. Patton, O. Osisioma, J. A. Krause and A. D. Gudmundsdottir

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Elucidation of the photoreactivity of nanocrystalline 2-hydroxychalcones using continuous flow method

S. George, J. A. Krause and A. D. Gudmundsdottir

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Photoinduced self-stirring crystals caused by gas release

U. Banerjee, J. A. Krause and A. D. Gudmundsdottir

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Linkage of crystal lattice and photodynamic behavior of organic crystals

N. Abdelaziz, J. A. Krause and A. D. Gudmundsdottir

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Beamline operating software B4 and automated crystallography suite at the Berkeley Center for Structural Biology

K. Royal, J. Taylor, R. Cayford, A. Rozales, J. Dickert, D. Prigozhin, J. Nix, C. Ralston and M. Allaire

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Photoreactivity of β, γ, ∊-alkyl azide derivatives in crystals

R. Merugu and A. Gudmundsdottir

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Determining the structure of a protein when it doesn't have one

G. N. Phillips Jr

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NSF's ChemMatCARS: a delicate third-generation synchrotron radiation user facility for chemical and materials crystallography

Y.-S. Chen, S. Wang and A. Stash

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Improvements in serial crystallography capabilities at GM/CA

D. J. Kissick, J. M. Martin-Garcia, H. Hu, N. Venugopalan, S. Xu, S. Corcoran, D. Ferguson, M. C. Hilgart, O. Makarov, Q. Xu, C. Ogata, S. Stepanov, D. Thifault, T. Marlowe, C. Alvarado, M. Zacks, W. Cance, P. Fromme and R. F. Fischetti

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Michael G. Rossmann (1930–2019): pioneer in crystallography of macromolecules and viruses

E. Arnold, S. S. Hasan, J. E. Johnson, H. Wu and R. Zhao

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The structure of IL-11 Mutein suggests a surprising mechanism of inhibition

R. D. Metcalfe, K. Aizel, P. M. Nguyen, C. O. Zlatic, P. R. Gooley, T. L. Putoczki and M. D. W. Griffin

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Crystallization of two alpha-glucosidases found in Bacteroides thetaiotaomicron

C. Reid, N. Fraser and D. Rose

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Strong translational NCS leads to space group ambiguity, or how close inspection of data can rescue structures. Two examples from SSGCID

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MD-assisted refinement of X-ray coordinates

O. Mikhailovskii, Yi Xue and N. Skrynnikov

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How new strategies can improve productivity – rMMS microseeding for crystallization and DLS for cryo-EM

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Advances

Recently published Advances articles are given below.

Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming B. De Bruyne & J.-M. Gillet (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273319015870.

X-ray constrained spin-coupled technique: theoretical details and further assessment of the method A. Genoni, G. Macetti, D. Franchini, S. Pieraccini & M. Sironi (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319011021.

XGANDALF – extended gradient descent algorithm for lattice finding Y. Gevorkov, O. Yefanov, A. Barty, T. A. White, V. Mariani, W. Brehm, A. Tolstikova, R.-R. Grigat & H. N. Chapman (2019). Acta Cryst. A75, 694-704.

Robust minimal matching rules for quasicrystals P. Kalugin & A. Katz (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319008180.

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