Acta Crystallographica Section A
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FOUNDATIONS
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Volume 76| Part a1

ISSN: 2053-2733

August 2020 issue

Abstracts of the 2020 American Crystallographic Association Meeting

Held Online, 2 August - 7 August 2020

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abstracts

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Crystal structures of large-volume commercial pharmaceuticals

J. Kaduk, R. Hodge, N. Boaz, S. Bhaskar, D. Gonzalez, J. Golab, A. Gindhart and T. Blanton

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A catalog of human gut microbial sulfatases reveals structural features essential for endobiotic processing

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Bringing the real world to a crystallography lab - a quality management framework

G. Audette and R. Audette

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SAXS studies of X-ray induced disulfide bond damage: engineering high-resolution insight into a low-resolution technique

T. Stachowski, E. Snell and E. Snell

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Structural characterization of three distinct beta-glucuronidases from the gut commensal bacterium Roseburia hominis

M. Gibbs, S. Ervin and M. Redinbo

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X-ray diffraction reveals the mechanical load tolerance of mammalian neuronal tissues in traumatically induced injury

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Structural studies of TraG, the conjugative entry exclusion protein from the F-plasmid

N. Bragagnolo and G. Audette

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Advanced methodology and measurements of material and mechanical properties of heart valves under dynamic strain

R. S. Madhurapantula and J. Orgel

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Molecular storytelling for structural biology outreach and education

D. Goodsell, S. Dutta, M. Voigt, C. Zardecki and S. Burley

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Insights into the molecular mechanism of metal transport by NRAMP family transporters

S. Ray and R. Gaudet

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Inviting others to life in reciprocal space

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An X-ray free-electron laser (XFEL) science education model designed for large centers and its application to individual laboratories

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Macromolecular X-ray crystallography in the undergraduate curriculum

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Structural analysis of human intestinal alpha-glucosydases: sucrase-isomaltase and maltase-glucoamylase

N. Nava and D. Rose

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When the unusual is the normal: making non-standard structural studies routine

A. Wheaton and I. Guzei

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Exploring twinning in the CSD

V. Young and B. Foxman

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A novel form of allosteric regulation in an ancient enzyme: mapping GTP's effect on ribonucleotide reductase with SAXS and crystallography

W. Thomas, A. Burnim, D. Xu and N. Ando

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Further evidence supporting the allosteric regulation of PEPCK by anions

S. Barwell and T. Holyoak

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One-pot synthesis of heterometallic copper–manganese complexes with polyfunctional imidoyl amidine ligands

R. Castañeda, M. Rouzières, R. Clérac and J. L. Brusso

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High-impact small-molecule crystallography skills development through local undergraduate curriculum and regional workshops and schools

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Development of a model protein for HIV Tat structural study and drug development

J. Rose and X. Ji

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Crystallographic description of ordered toroidal moments

S. Gnewuch and E. Rodriguez

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Infusible nuclear fuel synthesis beyond 25 000°C for far deep cosmic-space explorations

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Zero Ramachandran outliers does not guarantee a 'good' model

O. Sobolev, P. Afonine, N. Moriarty, M. Hekkelman, R. Joosten, A. Perrakis and P. Adams

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Towards engineering the polymorphs of cocrystals

I. Williams, K. Li, H.H.-Y. Sung, M. Roy and M. Nisar

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Magnetic and structural properties of thiophosphates Li₂MP₂S₆ where M = Fe and Co

T. Diethrich and E. Rodriguez

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BioXTAS RAW 2.0: the latest in SAXS data analysis

J. Hopkins, R. Gillilan and S. Skou

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BioCAT beamline enables high-quality equilibrium and time-resolved biological solution SAXS

J. Hopkins, T. Irving and S. Chakravarthy

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Sub-100 µs time-resolved SAXS at BioCAT

J. Hopkins, T. Irving and S. Chakravarthy

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Electron diffraction for characterization of nanocrystal materials: beyond the crystal structure

Z. Huang and X. Zou

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The Rigaku HyPix-Arc 150: the first curved photon-counting detector

P. Le Magueres, J. Ferrara, M. Del Campo, M. Meyer, H. Kanda, T. Satow and P. Stec

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Malaria parasite translocon structure and mechanism of effector export

C.-M. Ho, J. R. Beck, M. Lai, Y. Cui, D. E. Goldberg, P. F. Egea and H. Zhou

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Applications of microfluidic mixers for time-resolved SAXS and crystallography experiments

K. Zielinski and L. Pollack

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Uranyl dicyanoaurate coordination polymers through the dimensions

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Exploring mechanisms of insulin-degrading enzyme activation and localization in the degradation of amyloid beta and insulin

D. Rodgers, L. Hersh, E. Galperin and E. S. Song

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Compression-rate dependence of the α to ω phase transition in titanium

L. Huston, E. K. Moss, J. S. Smith, R. Husband, Z. Jenei, E. F. O'Bannon, H.-P. Liermann and B. T. Sturtevant

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Development of an alternative approach to time-resolved X-ray crystallography

J. Clinger, D. Moreau and R. Thorne

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Structural chemistry of CuCN network solids with N-alkylethanolamine cation guests

P. Corfield, L. Rachid, D. Garcia, F. Elali and G. Contrera

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Structures of MHC-I/Tapasin and MHC-I/TAPBPR describe the mechanism of peptide loading antigen presentation

J. Jiang, K. Natarajan, E. Kim, J. A. Dhobi, N. Sherani, M. G. Mage, L. F. Boyd and D. H. Margulies

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Crystallography in the high school classroom

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Structural basis for strand transfer inhibitor binding to HIV intasomes

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Cryogenic methods for biological small-angle X-ray scattering

D. Moreau and R. Thorne

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Bayesian refinement of full profile diffraction patterns for uncertainty quantification

R. Broughton, S. O'Donnell, E. Gabilondo, C.-C. Chung, P. Maggard, A. Wilson, B. Reich, R. Smith and J. Jones

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1-Deoxy-D-xylulose 5-phosphate reductoisomerase, a key target for novel antibacterial development against Acinetobacter baumannii and Klebsiella pneumoniae

H. Ball, M. Girma, M. Zainab, I. Soojhawon, R. Couch and S. Noble

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Crystallization of heme dioxygenases IDO and TDO facilitates structure-based design of cancer immunology therapeutics

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Don't be afraid of modulated structures

V. Petricek and M. Dusek

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Protein Data Bank in the time of coronavirus: how open-access 3D structures are enabling research and development in fundamental biology, biomedicine, biotechnology and drug discovery as we confront the global SARS-CoV-2 pandemic

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Crystal structure of a bacterial Dicer that is ideal for the preparation of heterogeneous siRNA cocktails

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Structure of the RECK CC domain, an evolutionary anomaly

T.-H. Chang, F.-L. Hsieh, P. Smallwood, S. Gabelli and J. Nathans

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RNA duplex recognition and unwinding by DEAD-box helicase DDX3X

X. Ji, H. Song, L. Jin and A. Ram

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Time-resolved serial synchrotron crystallography for the functional characterization of proteins

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Can 3D electron diffraction provide accurate atomic structures of metal–organic frameworks?

M. Ge, Z. Huang and X. Zou

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Crystallization of novel polyglycine hydrolases found in the fungal response against plant defensive chitinases

N. Fraser, T. Naumann, N. Price and D. Rose

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X-ray Lite: a 1-credit pass/fail crystallography course

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Observation of nine-fold coordinated amorphous TiO₂ at high pressure

Y. Shu, Y. Kono and G. Shen

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The order of the fullerene

M. Roy, M. Olmstead and A. Balch

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Dissecting the specificity of a TCR-mimic antibody targeting TP53 R175H mutation-derived neoantigen

K. Wright, E.H.-C. Hsiue, J. Douglass, M. S. Hwang, B. J. Mog, A. H. Pearlman, S. Paul, S. DiNapoli, P. A. Azurmendi, D. M. Pardoll, C. Bettegowda, N. Papadopoulos, K. W. Kinzler, B. Vogelstein, S. Gabelli and S. Zhou

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Native SAD data collection using microbeam at NSLSII

K. Phan, W. Shi, T.-H. Chang, T. Aytenfisu, A. Soares, J. Jakoncic, A. Hernandez de la Peña, L. M. Amzel and S. Gabelli

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Nanobodies for isoform-specific study of voltage-gated sodium channels (Navs)

L. Srinivasan, V. Alzogaray, D. Selvakumar, J. Yoder, K. M. Wright, S. Klinke, F. A. Goldbaum, L. M. Amzel and S. B. Gabelli

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Evaluating crystallographic likelihood functions using numerical quadratures

P. Zwart and D. E. Perryman

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Hyper-molecules: high dimensional maps of molecular conformations

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Astex's journey of fragment-based drug discovery using cryo-EM

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Controlling π-stacking interactions in a series of novel heteroacene derivatives

L. Hiscock and L. Dawe

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Teaching a large-scale crystallography school with a Zoom webinar

J. Ferrara, M. Del Campo, C. Goeb, P. Le Magueres, H. Puschmann, M. Meyer, C. Schuermann, P. Swepston, A. Stanley, A. Tripathi, F. White and J. Wojciechowski

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CryoEM at Sanofi

J. R. Fuller, K. E. Knockenhauer, N. C. Leksa, H. P. Biemann, R. T. Peters and J. Batchelor

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Interactive Python programs for crystallography

M. Julian, F. T. Julian and H. F. Jones

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Structural basis of ribosomal RNA transcription regulation

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Atomistic ensembles of proteins and soft matter complexes from MD simulations and solution scattering data

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Psychiatric risk peptide of DISC1 inhibits kinase GSK3β. Structural investigation using crystallography

N. Pujari, S. Saundh, S. Gagne, A. Nambisan and A. Leung

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RCSB PDB next-generation data delivery and search services

C. Zardecki, J. M. Duarte, C. Bi, C. Bhikadiya, S. Bittrich, Li Chen, D. Guzenko, R. Lowe, J. Segura, Y. Valasatava, J. Westbrook and S. Burley

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HIV-1 CD4 binding site antibody N49P6 mimics CD4 in its quaternary interactions with the HIV-1 envelope trimer

W. Tolbert, D. Nguyen, Z. Tehrani, M. Sajadi and M. Pazgier

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Conformational switching of FMN and THF riboswitches

J. Stagno, H. Wilt, K. Tan, P. Yu and Y.-X. Wang

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Structural insights into the recognition of mono- and di-acetylated histones by the ATAD2B bromodomain

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How low can you go? Exploring the lower limit of crystal size on a home X-ray source

J. Ferrara, M. Meyer, T. Satow, F. White, A. Yamano and T. Matsumoto

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The pymolsnips library to aid the writing of PyMOL scripts

B. Mooers and M. Brown

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Cryo-EM reveals active site coordination within a multienzyme pre-rRNA processing complex

M. Pillon, A. Hsu, J. Krahn, J. Williams, K. Goslen, M. Sobhany, M. Borgnia and R. Stanley

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An introduction to the gold standard for macromolecular crystallography diffraction data

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Study on structure, electrical and dielectric properties of pure and Sr-doped LaCoO₃ for chemical sensor application

N. Alhaqbani and S. Almotairi

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X-ray fiber diffraction as a tool to study nemaline myopathy, a debilitating muscle disease

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Macromolecular X-ray crystallography: soon to be a road less traveled?

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Structural basis for the tight binding inhibition of E. coli CTP synthase inhibition by gemcitabine and its analogues

M. McLeod and T. Holyoak

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Structure of MlaFEDB lipid transporter reveals an ABC exporter fold and two bound phospholipids

D. Ekiert, N. Coudray, G. Isom, M. MacRae, M. Saiduddin and G. Bhabha

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The SHAPES program for the reconstruction of protein envelopes from X-ray solution scattering data

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Structural basis of reiterative transcription from the pyrG and pyrBI promoters by bacterial RNA polymerase

Y. Shin and K. Murakami

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Comprehensive strategy for quick determination of protein structures

M. Senda and T. Senda

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MyD88 TIR domain signalosome interactions revealed by MicroED

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Photocrystallographic studies of a novel nickel(II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments

P. Borowski, S. E. Kutniewska, R. Kamiński and K. N. Jarzembska

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Recent advances in serial electron crystallography

P. Hogan-Lamarre

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Lessons learned from using the MiTeGen In Situ-1 crystallization plate for microgravity protein crystallization

K. Gonzalez-DeWhitt and A. Spinale

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LabJack-like crystal structures of halogenated 2-phenylbenzimidazoles – are they isostructural?

P. Bombicz, N. V May, D. Fegyverneki, A. Saranchimeg, G. O Szabó, Z. Makó, G. T Gál and L. Bereczki

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The National School on Neutron and X-ray scattering (NX school) at Argonne and Oak Ridge National Lab

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Partially ordered sets in crystallography

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Tracking solvent dynamics during carbonic anhydrase catalysis

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Implementing best practices at the National Center for CryoEM Access and Training

E. Eng and E. Kopylov

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Through-grid wicking enables high-speed cryoEM specimen preparation

Y. Z. Tan and J. Rubinstein

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Maximizing the value of cryoEM in drug discovery

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High-resolution cryo-EM structure of the EspA filament from EPEC: revealing the mechanism of effector translocation in the type 3 secretion system

B. Lyons, C. Atkinson, W. Deng, A. S. Palacios, B. Finlay and N. C. J. Strynadka

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Targeting Fe–S protein to fight neglected tropical diseases

P. Feliciano and C. Drennan

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Cryo-EM and protein–protein docking reveal myosin loop 4 contacts actin and tropomyosin on thin filaments

M. Doran, W. Lehman, E. Bullitt, M. Rynkiewicz, E. Pavadai, M. Regnier, M. Geeves, J. Moore and J. Walklate

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Time-resolved serial femtosecond crystallography of the early intermediates in the isopenicillin N synthase reaction with ACV and O₂

A. Orville, P. Rabe, J. J. A. G. Kamps, C. Pham, M. McDonough, T. Leissing, J. Brem, P. Aller, A. Butryn, F. Fuller, A. Batyuk, N. Sauter, V. Sutherlin, J. Yano, J. Kern and C. Schofield

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Towards synergy of macromolecular and small-molecule crystallography

M. Del Campo, P. Le Magueres and J. Ferrara

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A portable fixed-target sample delivery system for in situ serial crystallography

A. Finke, G. Illava, B. Apker, R. Jayne, D. Closs, Q. Huang, I. Kriksunov, S. Milano, D. Schuller, D. Szebenyi, R. Cerion and R. Thorne

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Pushing the limits of microfocus X-ray sealed-tube sources for biological and chemical crystallography

J. Graf, T. Stuerzer, M. Benning, H. Ott, P. Radcliffe, J. Schmidt-May and C. Michaelsen

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What's shaking? Molecular-dynamics simulations of X-ray diffraction from crystalline proteins

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Serial electron diffraction for proteins and small molecules

R. Bücker, P. Hogan-Lamarre, P. Mehrabi, E. C. Schulz, G. H. Kassier and R. J. D. Miller

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Patient-derived Fab structures suggest mechanism by which affinity maturation promotes autoantibody recognition of MuSK in the autoimmune disease myasthenia gravis

C. Vieni, M. Fichtner, R. Redler, L. Kolich, S. Burden, K. O'Connor and D. Ekiert

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CryoDiscovery: a machine-learning platform for automated cryogenic electron microscopy class average selection

N. Kumar and G. Wolfe

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CryoDRGN: a tool for reconstructing highly heterogeneous structural ensembles from cryo-electron micrographs

J. Davis, E. Zhong, B. Berger and T. Bepler

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Small-molecule microcrystal electron diffraction (MicroED) for the pharmaceutical industry

J. Bruhn, A. Cheng, T. Nieusma, S. Dallakyan, J. Speir, A. Schneemann, C. Potter, B. Carragher and G. Scapin

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Determining atomic structures from digitally defined regions of nanocrystals

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

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Structural basis of the interaction between ubiquitin specific protease 7 and enhancer of Zeste homolog 2

A. Bojagora, V. Gagarina, I. K. Lacdao, N. Luthra, R. Pfoh, S. Mohseni, D. Chaharlangi, N. Tan and V. Saridakis

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Broad HIV neutralization by a vaccine-induced cow antibody

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Correction of the allosteric site of E. coli D-3-phosphoglycerate dehydrogenase

D. Schuller and T. Lukk

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High-pressure structural and equation of state study of atacamite, a copper hydroxychloride mineral

N. Ross and J. Zhao

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New methods to capture insoluble unstable titanium(IV) species in single-crystal form

M. Roy, M. Olmstead and A. Balch

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Structure of the human respiratory syncytial virus M2-1 protein in complex with a short positive-sense gene-end RNA

B. Liang, Y. Gao, D. Cao, S. Pawnikar and Y. Miao

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Understanding the stoichiometric diversity and reactions of cocrystals through experimental and computational studies

F. Topic, M. Arhangelskis, P. Hindle, R. Tran, A. J. Morris and T. Friscic

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Bacterial pseudokinase catalyzes protein polyglutamylation to inhibit the SidE-family ubiquitin ligases

D. Tomchick, M. H. Black, A. Osinski, M. Gradowski, K. A. Servage, K. Pawlowski and V. S. Tagliabracci

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Summer schools for magnetic crystallography and neutron diffraction

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A bacterial surface layer protein exploits multistep crystallization for rapid self-assembly

J. Herrmann and S. Wakatsuki

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How CRY regulates the clock: structural studies of a dynamic mammalian circadian complex

C. Sandate, J. Fribourgh, A. Michael, A. Srivastava, G. Hura, D. Schneidman-Duhovny, S. Tripathi, J. Takahashi, G. Lander, T. Hirota, F. Tama and C. Partch

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Structure of V-ATPase from mammalian brain

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Translating hands-on activities to virtual resources for broader scientific engagement

Y. Olatunji-Ojo, I. Gimondi, S. Coles, C. Davies, S. Ward, A. Sarjeant and C. Murray

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Investigation of ATP-induced global motions of the human DNA mismatch repair sensor complex using time-lapse crystallography

Y. Shi, Y. Wang and L. Beese

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Structural characterization of different TRPA1 inhibitors

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A battleground with no neutral ground: Twitter for scientists

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Capturing reaction intermediates of the water oxidation reaction in Photosystem II

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Complementing high-resolution structure methods with small-angle X-ray scattering data

M. Graewert and D. Svergun

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Time-resolving biomolecular motions on length scales from single ångström to R_g

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Synthesis and characterization of metastable crystalline st12 germanium

B. Haberl, M.-E. Donnelly, Y. Wu, E. Kroll, M. Frontzek, J. Molaison and G. Granroth

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Structures of a dimodular nonribosomal peptide synthetase reveal conformational flexibility

J. Reimer, M. Eivaskhani, I. Harb, A. Guarné, M. Weigt and M. Schmeing

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Real-time pressure–temperature reaction studies of biological systems using small-angle neutron scattering technique

S. V. Pingali, L. Petridis, U. Shrestha, S. Qian, V. Urban and H. O'Neill

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Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase

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

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Toledo Crystallization Box: microgravity crystallization of perdeuterated S. typhimurium tryptophan synthase for neutron diffraction

V. Drago, T. Mueser and C. Schall

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HP-Bio: high-pressure BioSAXS for deep life and extreme biophysics

R. Gillilan, D. K. Rai, R. Miller, S. Gruner, N. Ando and Q. Huang

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A consensus method to prepare crystal structures in the Protein Data Bank for downstream applications

A. J. Vincelli and F. Khatib

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Single-particle cryo-EM studies of ERp44-ERAP1 and ERp44-ERAP2 reveal their ER-retention mechanism and structural dynamics involved

R. Arya and L. Stern

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Incorporating HT-SAXS into drug-discovery pipelines

C. Brosey, R. Shen, K. Burnett, G. Hura, D. Moiani, D. Jones and J. Tainer

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Finding nearest neighbors in crystallography with NearTree

L. Andrews and H. Bernstein

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Understanding high-pressure formation of topologically non-trivial intermetallic compounds via in situ X-ray diffraction

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Cool structures from event-based single-crystal neutron diffraction

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Enhancing protein crystallization screening results using engineered nucleation features

K. Nordquist, A. Howard, O. Hammadi, K. Schaab, Y. Kim, G. Babnigg and A. Bond

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Computationally directed discovery of bismuth-based binary intermetallic materials

A. Altman and D. Freedman

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REGALS: data analysis at the SAS frontier

S. Meisburger, D. Xu and N. Ando

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Structure of the fiber core of Orb2A, a functional amyloid, revealed by micro-electron diffraction

D. Eisenberg, J. Bowler, M. Sawaya, D. Boyer, D. Cascio and D. Eisenberg

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Structure of an ALS/MSP-related D290V-mutation-containing hexapeptide in hnRNPA2 low-complexity domain reveals differences from its corresponding wild-type peptide

D. Eisenberg, Q. Cao, J. Lu, M. Hughes, M. Sawaya, D. Boyer, D. Cascio and D. Eisenberg

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Structural basis for chemokine receptor CCR6 activation by the endogenous protein ligand CCL20

D. Wasilko and S. Han

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A cryoEM and microED pipeline for the pharmaceutical and biotechnology industry

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The crystallization transformations sequence as ice is compressed at low temperature: avoidance of amorphization

C. Tulk, J. Molaison, A. Makhluf, C. Manning and D. Klug

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The ISOTILT program for discovering cooperative rigid-unit modes (RUMs) in crystalline solids

B. Campbell, H. T. Stokes, S. Machlus and C. Yost

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Measurement of partial atomic charges by least-squares refinement of variable electron density crystallographic models

M. Zdilla, T. Keller, P. Prakash and A. Byrne

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Structural insights into enzymatic mechanism of methylenetetrahydrofolate reductase (MTHFR) from Sphingobium sp. SYK-6

H.-Y. Yu, N. Kamimura, N. Kuwabara, R. Kato, M. Senda, E. Masai and T. Senda

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Polymorph evolution of organic molecules during crystal growth studied by MicroED

M. Lightowler, E. Broadhurst, H. Xu, M. Clabbers, F. Nudelman, X. Zou and S. Parsons

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Recent developments in SAXS using a MetalJet X-ray source

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Utilizing single-crystal X-ray diffraction to determine unusual structural trends within Group 15 triamido complexes

K. Marczenko and S. Chitnis

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Synthesis and structural characterization of LaMnO_3+δ and La_0.8AE_0.2MnO_3+δ (AE = Ca, Sr, Ba) perovskites for catalytic oxidation of volatile organic compounds

N. Di Benedetto, C. De Los Santos, J. Castiglioni and L. Suescun

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High-pressure study on novel quantum materials

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Understanding c-di-GMP signaling specificity in Pseudomonas aeruginosa Pel-dependent biofilms

J. Van Loon, P. L. Howell and G. Whitfield

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Superconducting superhydrides: synthesis, structure and stability

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Reinvestigation of the crystal structure of bis(3-aminopyridinium) tetrachloridocuprate(II)

M. Bond, B. MacAinsh and M. Christian

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Industrial CryoEM: reasons why and examples of impact

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Mail-in and remote access for solution scattering at the LiX beamline

L. Yang, S. Chodankar and J. Byrnes

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Evaluation of covalent-bond density in molecular crystals using simplified virtual scattering centers: inorganic and complex compounds

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Improved MicroED structures by cryo-FIB milling

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MicroED on lipidic cubic phase embedded crystals

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A cross-phase reaction coordinate in the formation of a mononuclear copper(II) orotate complex

L. Falvello, Z. Basdouri, M. Graia and M. Tomás

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Materializing rival ground states in the barlowite family of kagome magnets

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

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Synthetic investigation on structure–property relationships in the Ca_2−xMn_xTi₂O₆ quadruple perovskite system

S. Bhoi, M. Legendre, C. Goujon, M. Josse and M. Suchomel

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The SER-CAT virtual beamline: providing light when YOU need it in your home lab

Z. Jin, J. Gonczy, J. Fait, Z.-Q.A. Fu, J. Chrzas, J. Rose and B.-C. Wang

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Discovery of an inhibitor of succinyl-CoA synthetase

Ji Huang and M. Fraser

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A high-pressure macromolecular crystallography capability developed at CHESS

X. Huang, Z. Wang, A. Finke, D. Szebenyi, Q. Huang, S. Gruner and D. K. Rai

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Structure–activity relationship analysis of mosquito glutathione S-transferase Noppera-bo and its inhibitors for insecticide development

K. Inaba, K. Koiwai, K. Ebihara, R. Yoshino, T. Hirokawa, R. Imamura, H. Kojima, T. Okabe, T. Nagano, H. Inoue, Y. Fujikawa, C. Sakuma, H. Kanuka, F. Yumoto, T. Senda and R. Niwa

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Bimetallic platinum-based complexes: syntheses and synchrotron X-ray radiation structural studies

I. Yakushev, I. Stolarov and M. Vargaftik

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Bis(S-(−)-1-phenylethylammonium) tetrabromidocuprate(II): another step in the sequential breakdown of the A₂CuX₄ layer perovskite structure

M. Christian and M. Bond

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Upconversion enhancement via functionalization of plasmonic nanoparticles

N. Barker, E. Westbrook, J. Krause and P. Zhang

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The crystal structure of gallic acid decarboxylase from Arxula adeninivorans

M. Zeug, N. Markovic, C. Iancu, J. Tripp, M. Oreb and J. Choe

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Crystal and solution structures of proliferating cell nuclear antigen from crenarchaeon Aeropyrum pernix

T. Yamauchi, T. Takemori, M. Kikuchi, Y. Iizuka, S. Ishikawa and M. Tsunoda

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Investigation of disease-causing mutations in sucrase-isomaltase

A. Jewczynko, D. Rose and N. Nava

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Optimization of crystallization conditions for PfActII in complex with fragmin F1 domain

A. Lopez Moreno and I. Kursula

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Structural basis for bisphosphonate-mediated inhibition of Leishmania major FPPS

P. A. Azurmendi, S. Maheshwari, W. Hong, M. Murphy, E. Oldfield, L. M. Amzel, M. S. Silva and S. Gabelli

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Access modes to the highly automated BioSAXS beamline P12 of EMBL Hamburg

M. Graewert, C. E. Blanchet, M. A. Schroer, A. Gruzinov, A. Kikhney, T. W. Graewert, D. Franke, C. M. Jeffries and D. S. Svergun

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1,2-Cyclobutanecarboxylates synthesized using photoreaction and esterification

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

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MicroED for small-molecule and natural product research

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

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B-factor analysis suggests that L-lysine and R,R-bis-lysine allosterically inhibit Cj.DHDPS enzyme by decreasing its protein dynamics

S. Saran and D. A. R. Sanders

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Structural study of phenylperimidines with potential applications as corrosion inhibitors

E. O. Negrete, M. I. Espinoza, V. Artigas, R. Sánchez, R. Vera, M. Fuentealba and J. Aristizabal

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Optimal box size and mask diameter based on defocus distribution for single particle Cryo-EM

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High-pressure neutron diffraction on WAND² in a Paris–Edinburgh press

M.-E. Donnelly, B. Haberl, Y. Wu, E. Kroll, M. Frontzek and J. Molaison

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Structural study by X-ray diffraction of iron(III) complexes

N. Nilo and M. Fuentealba

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Structural studies of manganese(III) complex with spin-crossover and thermochromic properties

D. Villaman, C. McMonagle, M. Probert, O. Peña, Y. Peña and M. Fuentealba

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Using crystallographic models to experimentally measure partial atomic charges with comparison to quantum calculations

T. Keller, M. Zdilla, P. Prakash and A. Byrne

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Direct and simple experimental crystallographic method to calculate partial charges with atomistic correspondence to ab initio methods

P. Prakash, A. Byrne, T. Keller and M. Zdilla

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Structural basis of Neisserial lactoferrin binding protein B function

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

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DECOR: the Database of Educational Crystallographic Online Resources, updates and prospectus

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Synthesis, crystal structures and biomedical application of ferrocene-hormone complexes

M. Flores-Rivera, J. Carmona-Negrón, D. P. Cruz and E. Meléndez

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Electronic structure and site dynamics in copper-doped Tutton salts

J. Vitali and M. Colaneri

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Application of neural networks for small-angle scattering data analysis

Al Kikhney, D. Molodenskiy and D. Svergun

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Stanford-SLAC Cryo-EM Center

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The 1.9 Å structure of PA5083 – a 116 residue protein with one ordered sulfur – determined by native-SAD using in-house data and phenix.autobuild recycling

D. Zhou, J. Rose, B.-C. Wang and D. Downs

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Structural basis of recognition of SARS-CoV-2 by neutralizing antibodies isolated from convalescent patients

I. Wilson, M. Yuan, N. C. Wu, H. Liu, C.-C.D. Lee and X. Zhu

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Make MicroED an efficient tool for ultrahigh-resolution structural determination?

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Ternary alkali metal zinc antimonides and bismuthides: hydride synthesis and in situ X-ray diffraction study

J. Zaikina, T. Cox and V. Gvozdetskyi

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Structural insights into the feline coronavirus drug GC376, which inhibits the main protease of SARS-CoV-2 and blocks virus replication

J. Lemieux, W. Vuong, M. B. Khan, C. Fischer, E. Arutyunova, T. Lamer, J. Shields, H. A. Saffran, R. T. McKay, M. J. van Belkum, M. Joyce, H. S. Young, D. L. Tyrrell and J. C. Vederas

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Remote opener: breaking barriers to crystallization using remote crystal growth screening and imaging

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If I had a trillion dollars

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High-resolution crystal structures of recombinant wild-type and selenomethione-labeled bovine trypsin (S195A) mutant reveals no electron density for three surface loops that includes the C191–C220 disulfide

J. Rose, D. Zhou, Z.-Q.A. Fu, Z. Jin, J. Gonczy, J. Chrzas, P. Kandavelu, R. Salazar, M. Gul, L. Chen, B.-C. Wang and U. Chinte

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Structure-based design of prefusion-stabilized SARS-CoV-2 spikes

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Science at a distance: the CHESS experience

D. Szebenyi, R. Gillilan and A. Finke

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Advancing structure-based drug design: IMCA-CAT responds to emerging needs of the pharmaceutical industry

J. Yoder, A. M. Mulichak, J. L. Muir, E. Zoellner, J. Digilio, E. Duguid and L. Keefe

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Socially-distanced crystallography in the time of COVID: remote capabilities at SSRL

J. Wierman and C. Smith

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Microcrystal electron crystallographic analysis of organic solid solution (mixed crystal)

T. Nakamuro, K. Yamashita, H. Yanagisawa, O. Nureki, M. Kikkawa, H. Hamada, R. Shang, K. Harano and E. Nakamura

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Online crystallography: fully automated remote-controlled protein-to-structure pipelines

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Effects of Chameleon dispense-to-plunge speed on particle concentration, complex formation and final resolution: a case study using a bacterial ribonucleotide reductase

T. Levitz, C. Drennan and P. Thaw

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Structure and effector-binding analysis of a PreQ1-III riboswitch suggests a fold that is tolerant to binding pocket mutations

K. Y. Srivastava, J. Wedekind, J. Jenkins and T. Rohe

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Crystallography of SARS-CoV-2 non-structural proteins

A. Joachimiak, C. Chang, M. Endres, R. Jedrzejczak, Y. Kim, N. Maltseva, K. Michalska, J. Osipiuk, L. Stols, K. Tan, C. Tesar and M. Wilamowski

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A complete data-processing workflow for in situ structure determination with cryo-electron tomography

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New developments in Scipion 3.0: consolidating the project as a collaborative software framework

J. M. de la Rosa Trevin

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Single-particle cryo-EM at atomic resolution

A. Sente, T. Nakane, A. Kotecha, A. R. Aricescu and S. H. W. Scheres

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Neural network particle picking and denoising in cryoEM with Topaz

A. Noble, T. Bepler and B. Berger

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Structural disorder and conformational flexibility in single-particle cryo-EM

A. Punjani and D. Fleet

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Understanding the evolution of SARS-CoV-2 non-structural protein 15 (Nsp15) in three dimensions (3D)

S. Staggers, C. Zardecki, S. Khare and S. Burley

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Mapping COVID-19 mutations in 3D: how SARS-CoV-2 has evolved during the first 6 months of the global pandemic

A. Khan, C. Zardecki, S. Burley and S. Khare

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Structural analysis of severe acute respiratory syndrome coronavirus-2 proteins: exploring mutations in Nsp13

B. Tinsley, S. Burley, C. Zardecki and S. Khare

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Delving into COVID-19 'seams': examining the structural fabric of SARS-CoV-2

L. Alfaro, C. Zardecki, S. Khare and S. Burley

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Lattice dynamics of antimony under pressure

A. Minelli, S. M. Souliou, A. H. Romero, V. Dmitriev and A. Bosak

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High-resolution in situ imaging of biological samples with Warp and M

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Crowdsourcing inhibitor discovery against the SARS-CoV-2 main protease

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Protein allostery

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Advances

Recently published Advances articles are given below.

Combining X-rays, neutrons and electrons, and NMR, for precision and accuracy in structure–function studies J. R. Helliwell (2021). Acta Cryst. A77, 173-185.

New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide M. Spiliopoulou, F. Karavassili, D.-P. Triandafillidis, A. Valmas, S. Fili, C. Kosinas, K. Barlos, K. K. Barlos, M. Morin, M. L. Reinle-Schmitt, F. Gozzo & I. Margiolaki (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321001698.

A new electron diffraction approach for structure refinement applied to Ca₃Mn₂O₇ R. Beanland, K. Smith, P. Vaněk, H. Zhang, A. Hubert, K. Evans, R. A. Römer & S. Kamba (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321001546.

Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO₃ perovskite I. Kibalin, A. B. Voufack, M. Souhassou, B. Gillon, J.-M. Gillet, N. Claiser, A. Gukasov, F. Porcher & C. Lecomte (2021). Acta Cryst. A77, https://doi.org/10.1107/S205327332001637X.

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