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Volume 78| Part a1

ISSN: 2053-2733

July 2022 issue

Abstracts of the 2022 American Crystallographic Association Meeting

Portland, Oregon, USA, 29 July - 3 August 2022

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abstracts

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Activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

F. Meilleur and C. Castello

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The National Center for CryoEM Access and Training: utilizing cryo-EM merit badges to accelerate access to cryo-EM technology

E. Eng and E. Kopylov

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Addressing misconceptions in chemical crystallography

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Structures of Tetrahymena's respiratory chain reveal the diversity of eukaryotic core metabolism

M. Maldonado, J. Lette, L. Zhou, F. Guo and A. Padavannil

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Structural analysis of Legionella pneumophila Dot/Icm type IV secretion system core complex

C. Durie, M. Sheedlo, M. Swanson, D. B. Lacy and M. Ohi

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Have you published this? Disorder in terminal unsaturated five-membered heterocyclic rings

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Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome

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Art as a tool for structural biology

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Next-generation MetalJet sources enabling 10 µm high-brightness high-energy beams for high-pressure diffraction application

A. Adibhatla, R. Drake and J. Hallstedt

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Neutron and X-ray scattering to characterize adsorbents and their hosts

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Partial charge determination of SC-XRD data with refinement of occupancy of spherical atoms (ROSA)

T. Keller, A. Byrne and M. Zdilla

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Bile salt hydrolase substrate preference directs Clostridium difficile infection

M. Walker and M. Redinbo

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Structure of an HIV-1 IN-allosteric inhibitor complex at 2.93 Å resolution: routes to inhibitor optimization

K. Gupta, G. Eilers, A. Allen, S. Montermoso, H. Murali, R. Sharp, Y. Hwang, F. Bushman and G. Van Duyne

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Beyond microns – next-generation USAXS instrument at upgraded APS

J. Ilavsky and I. Kuzmenko

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Unravelling the molecular architecture of the Commander assembly

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Structure of LiYbSe₂ and magnetism in a pyrochlore lattice

R. D. Mudiyanselage, H. Wang, M. Mourigal, G. Kotliar and W. Xie

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Infiltration of single-ion magnets into metal–organic frameworks for controlled nanostructuration: translation of density functional theory to the experiment

M. Joy, J. Huang, K. R. Dunbar and M. Wriedt

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The big thaw: waters freed from cryo-cooling yield dynamic protein–ligand interactions

T. Stachowski, M. Vanarotti, S. Nithianantham, S. Jayaraman, K. Lopez and M. Fischer

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In crystallo observation of three metal ion promoted DNA polymerase misincorporation

C. Chang and Y. Gao

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Assessing macromolecular crystal structures for agreement with experimental data at the individual amino acid residue level

S. Burley, C. Shao and S. Wang

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Microcrystal electron diffraction (MicroED) methods and applications

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Blender, a free tool to import data from all fields of crystallography and export to the virtual and physical space

M. Aristov, J. Berry, H. Geng and A. Pavelic

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Exposing the DRome (DNA Repair-ome)

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Structural insight into the transferrin–iron import system from pathogenic Neisseria

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Discovery of a bacterial riboswitch class that binds metabolites in a stacked configuration for cooperative gene regulation

J. Wedekind, G. Schroeder, C. Cavender, M. Blau, D. Mathews and J. Jenkins

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Structural and bioinformatic analysis of an ancient enzyme family

A. Burnim, M. Spence, D. Xu, C. Jackson and N. Ando

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Crystal structure of a fungal polyglycine hydrolase using a RoseTTAFold model

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

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Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering

K. Zielinski, A. Katz, G. Calvey, S. Pabit, J. San Emeterio and L. Pollack

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UV-related cataract formation: insights from serial synchrotron crystallography

J. Hill, Y. Nyathi and B. Yorke

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Two riboswitches that share a common ligand-binding fold show dramatic differences in the ability to accommodate mutations

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

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Structural changes of oxygen-sensing transcription factor revealed through anoxic small-angle X-ray scattering

G. Illava, R. Gillilan and N. Ando

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Architecture of the cytoplasmic face of the nuclear pore

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Molecular replacement: past, present and future

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HIV-1 Rev regulates host transcription and RNA processing factor Tat-SF1 to promote HIV-1 infectivity

J. Gilardi, J. Leach, S. Leach, J. Hurlbut, S. Horner, J. Chamberlain, J. Jenkins, M. Pulvino, S. Dewhurst and C. Kielkopf

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Exploring ATAD2 bromodomain structure and function differences in the dynamic epigenetic landscape

K. Malone, K. Glass and J. Nix

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Structural and biochemical characterization of an interferon-inducible GTPase, human guanylate binding protein 2 (GBP2)

S. Roy, B. Wang, Y. Tian and Q. Yin

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Scanning the brain using X-ray scattering

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Using structural biology to elucidate differences in kinetic inhibition data between different isozymes of PEPCK

S. Barwell and T. Holyoak

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Limiting group symmetry to distinguish non-toroidal, ferrotoroidal and antiferrotoroidal point groups

S. Gnewuch and E. Rodriguez

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XtaLAB Synergy-ED: over 160 structures and counting

J. Ferrara, F. White, M. Meyer, M. Jasnowski, A. Yamano, S. Ito, E. Okunishi and Y. Aoyama

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Synthesis, characterization and in vitro antitumor screening of novel gold(I) and (III) complexes

J. Tanski and H. Liu

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Cryo-EM sample preparation of native myosin filament from striated muscle

H. Rastegarpouyani, D. W. Taylor, F. A. Yeganeh, A. Hojjatian and K. A. Taylor

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Novel designed rigidified imaging scaffolds for high-resolution structure determination of small proteins with cryo-EM

R. Castells Graells, K. Meador, M. Gee, T. Yeates and K. Cannon

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Designing next-generation emissions abatement catalysts using operando neutron total scattering

S. Paladugu, K. Page, J. Liu, M. Everett, C. Li, P. Metz and S. Purdy

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Novel chiral aryltetraline lactone core and furo[3,4-c]pyranone structure for the synthesis of bioactive lignans and furopyranones

P. Mpaata, D. Bonsrah, A. Camp, C. Miller, K. Ballard, Z. Johnson, L. Angelie, S. J. Smith and M. B. Andrus

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Structural dynamics of non-ribosomal peptide synthetases

J. Singh and T. D. Grant

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Study of L-captopril binding to VIM-20 by X-ray crystallography method

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A room-temperature polar and weak-ferromagnetic oxide with low dielectric loss

A. Manjon Sanz, N. Katragadda, P. Mandal, P. Yanda, A. Sundaresan, S. D. Kaushik, W. Zhang and P. S. Halasyamani

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Retrospect and prospect of small-molecule microcrystal electron diffraction for pharmaceutical industry

D. Aulakh, R. Sommer, A. Sarjeant and S. Yin

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Structural basis for host tRNA control of HIV-1 Gag localization

C. Bou-Nader, F. Muecksch, J. Brown, M. Summers, P. Bieniasz and J. Zhang

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Ability of electron-density calculation via three-dimensional discrete cosine transform for crystallography

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Room-temperature X-ray/neutron crystallography to uncover SARS-CoV-2 main protease function and design potent inhibitors

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Synthesis and characterization of Sr₁₂Al₁₄O₃₃

C. Rawn, K. Loughlin and M. Koehler

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Probing ligand binding of endothiapepsin by 'temperature-resolved' macromolecular crystallography

C.-Y. Huang, S. Aumonier, S. Engilberge, D. Eris, K. Smith, F. Leonarski, J. Wojdyla, J. Beale, D. Buntschu, A. Pauluhn, M. Sharpe, V. Olieric and M. Wang

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CheckMyMetal 2.0: a macromolecular metal-binding validation and modeling tool

M. Gucwa, J. Lenkiewicz, H. Zheng, M. Cymborowski, D. Cooper, K. Murzyn and W. Minor

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Structural basis for RNA editing by ADARs

A. Fisher, M. Matthews, X. Wilcox, A. Thuy-Boun and P. Beal

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AlphaFold changes everything (and nothing)

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Work-from-home synchrotron science – how we enabled remote operations at NSLS-II

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Analysis of primary citations (references) of PDB deposits

J. Lenkiewicz, M. Gucwa, D. Cooper and W. Minor

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Small-angle X-ray scattering and X-ray diffraction of shark mineralized tissue

S. Stock, J.-S. Park, J. Almer, K. James, M. Passerotti and L. Natanson

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A complex machine for lipid transport across the cell envelope of Mycobacterium tuberculosis

D. Ekiert, J. Chen and G. Bhabha

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High-brightness MetalJet X-ray source for MOFs/COFs structure determinations

J. Hållstedt and E. Espes

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MuscleX: data analysis software for fiber diffraction from muscle and other fibrous protein systems

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Discovery of inhibitors and covalent inactivators targeting proline cycle enzymes using focused fragment-based approaches

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Cardiac myosin filaments are directly regulated by calcium

W. Ma, H. Gong, L. Qi, S. Nag and T. Irving

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How do initial diffraction images get turned into a unit cell and what can I do when it doesn't work?

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Can you SQUEEZE an ion? And if not, why not?

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Advances using machine learning and computational tools for crystal growth and detection

S. Bowman and M. Lynch

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KHNYN is a zinc-finger antiviral protein (ZAP) co-factor that degrades ZAP-bound RNA

Z. Yeoh, J. Meagher, C.-Y. Kang, J. Bohn, P. Bieniasz, M. Ohi and J. Smith

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Understanding intermolecular structure and forces in concentrated protein solutions through multi-protein simulations and structure factor measurements

R. Gillilan and B. Myers

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EIGER2 upgrade: new features for advanced X-ray diffraction experiments

M. Burian, T. Donath and S. Brandstetter

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Online and 3D-printed resources for introducing crystallographic concepts

D. Johnston and W. Johnston

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Single-crystal time-of-flight neutron diffraction: IPNS to SNS

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The effects of CaO/SrO substitution in bioactive glasses: a combined structural and bioactivity study

M. Fabian, I. Tolnai, Z. Kovacs, A. Lyuu and V. Kovacsne Kis

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Study the hierarchical structure of materials by scanning micro/nano diffraction

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Powder X-ray diffraction: direct space, reciprocal space and between the two

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Understanding substrate binding and delivery through the bi-chaperone Hsp104–Hsp70 supercomplex

A. Rizo and D. Southworth

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Structural chemistry of cyanoximes

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Using protein crystallography to engage HBCU students in biochemistry

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Small-angle X-ray studies of protein–protein interactions at high concentration to understand viscosity, opalescence and phase separation

W. Kimball, N. Manohar, A. Chowdhury, R. Gillilan, T. Troskett and K. Johnston

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Unnecessarily complicated research

L. Andrews and H. Bernstein

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Making DC7 invertible

H. Bernstein and L. Andrews

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Forensic crystallography – or how to improve your stubborn refinement

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Software tools for neutron wavelength-resolved Laue diffraction in multi-dimensional diffraction and parameter spaces

X. Wang, C. Hoffman and Z. Morgan

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MacCHESS: MX and BioSAXS capabilities

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Time-resolved β-lactam cleavage by L1 metallo-β-lactamase

A. Joachimiak, M. Wilamowski, D. Sherrell, Y. Kim, A. Lavens, R. Henning, K. Lazarski, M. Endres, N. Maltseva, G. Babnigg, S. Burdette and V. Srajer

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Could/should/would you publish a modulated metal-coordinated benzothiazole as an unremarkable structure?

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Broadening participation in structural biology: new opportunities enabled by remote access

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X-ray fiber diffraction to elucidate tissue transition and changes to molecular packing in relation to damage

R. S. Madhurapantula

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A survey of applied corrections to measured Bragg and diffuse diffraction intensities for meaningful structure factor amplitudes

C. Hoffmann, A. Schultz, J. Weng and X. Wang

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Towards a structural and atomic mechanism for NIS synthetase DesD: laying the groundwork for structure-based drug design

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X-ray fiber diffraction reveals ultrastructural location and interactions of the immunoglobulin receptor binding sequence within fibrillar type I collagen, with implications for fibrosis and autoimmune conditions

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Study on transition metal chalcogenide intercalation chemistry through in situ X-ray diffraction

H. Zheng, X. Zhou, B. Wilfong and E. Rodriguez

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Tools for MicroED within the DIALS package

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Approximate symmetry in organic structures in low-symmetry space groups

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Drinking from the firehose of synchrotron powder diffraction experiments

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X-ray ptychography and SAXS imaging of nanoparticle assemblies on substrates

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Crystal structure of CFA-1, a metal–organic framework (MOF), by micro-electron diffraction (microED)

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Structural basis of Cas1-2/3 integrase recruitment to the CRISPR leader-repeat boundary

A. Santiago-Frangos, W. Henriques, T. Weigand, M. Buyukyoruk, P. Krishna, E. Eng, G. Lander and B. Weidenheft

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Reading the message: a structural and functional comparison of the ATAD2/B bromodomain binding activity

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New development for neutron total scattering data reduction and analysis

Y. Zhang, I. Levin, V. Krayzman and M. Tucker

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Structure analysis of metal-chalcophosphate layered systems using micro-ED

A. Pakzad, M. Cheng, Y.-S. Lee, A. K. Lyer, R. dos Reis, M. G. Kanatzidis and V. P. Dravid

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A 'disordered' gold in a dicyanoaurate-lanthanide coordination polymer

M. Brown and D. Leznoff

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A comprehensive strategy for quick determination of protein structures by MR-native SAD method

M. Senda, A. Kawaguchi and T. Senda

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Site mixing and complex magnetic structures in topological insulators MnBi₂Te₄ and MnSb₂Te₄

Y. Liu and J. Yan

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Dual-space methods: a modern take on overcoming the phase problem!

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RCSB Protein Data Bank: enhancing data exploration for future generations of PDB users

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Integrated analysis for both diffuse and Bragg single-crystal neutron scattering

Z. Morgan and F. Ye

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Molecular structures of pyridine derivatives of some first-row transition metal sulfates

J. Golen, D. Pham, D. Manke and A. Park

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Cryo-electron tomography of the apicomplexan invasion machinery in its native state reveals rigid-body motion of the conoid and docked secretory machinery

M. Reese, L. Gui, W. O'Shaughnessy and D. Nicastro

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Industry applications of cryo-electron microscopy

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Development of orientation quantification for single crystal and textured polycrystals from neutron transmission data

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Departures from near inversion symmetry using amino acid hydrogen oxalate quasiracemates

K. Wheeler, K. Sahlstrom, R. Wells, F. Ekelem, A. Yeraly and D. Schepens

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Communication skills learned from my first crystal structures

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The silent art of leveling up: what I learned from my first crystals

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Capabilities and capacities of the NSLS-II beamlines AMX and FMX during the APS upgrade 'dark period'

J. Jakoncic, M. Fuchs, D. Kreitler and E. Lazo

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Extracting free-energy profiles from cryo-electron microscopy experiments

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Structural reconstruction of organic semiconductor thin films via grazing-incidence diffraction tomography

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MicroED workflow implementation in Leginon

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TomoDRGN: resolving heterogeneous protein complexes in situ using cryo-ET and deep learning

B. Powell and J. Davis

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ACA Crystallographic Literacy: a web portal for all things crystallographic, by crystallographers

A. Oliver, C. Zardecki, K. Glass, C. Eagle, C. Stern, C. Slebodnick, M. Aristov and K. Stevens

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Toward the molecular mechanism of a commercial ice nucleating agent

J. Herrmann and R. Arias

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New SSRL remote-access program supports elevated-temperature and humidity-controlled experiments

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Evidence for pressure-induced unconventional quantum criticality in the coupled spin-ladder antiferromagnet C₉H₁₈N₂CuBr₄

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Enabling high-energy large-unit-cell ultra-high-resolution X-ray crystallography on beamline P14@PETRAIII

C. Schulze-Briese, G. Bourenkov, T. R. Schneider, U. L. Dakshinamoorthy, E. Paknia, A. Chari, R. Fogh, P. Keller and G. Bricogne

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Metadata standards in X-ray crystallography

A. Brewster and H. Bernstein

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Chemical crystallography at XFELs: small-molecule structure determination at lightning fast speeds

A. Brewster, E. Schriber, D. Paley, R. Bolotovsky, D. Rosenberg, D. Mendez, J. Blaschke, A. Bhowmick, N. Sauter and J. Hohman

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Next-generation automation and remote-access crystallography

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Structural insight into hydrogen isotope separation mechanism in an ultramicroporous material

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Exploring molecular structure with symmetry, chirality and shape measures

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Structural biology response to biomedical threats

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Access to experimental data is the key factor for improvements of scientific reproducibility

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Two Jahn–Teller systems involved in different kinds of crystal-to-crystal transformations

L. Falvello, Z. Basdouri, I. T. Dobrinovitch, M. Graia and M. Tomás

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Development of automated high-throughput MX beamline at SPring-8

M. Yamamoto, K. Hirata, H. Matsuura, N. Sakai, S. Baba, N. Mizuno, Y. Nakamura, H. Murakami and T. Kumasaka

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Evolving the Cambridge Structural Database

I. Bruno, M. Lightfoot, N. Johnson and S. Ward

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What have we learned from the 7th Blind Test of Crystal Structure Prediction? Triumphs, challenges and insights

L. Hunnisett, J. Cole and G. Sadiq

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Cryo-EM reveals conformational dynamics in a multifunctional viral RNA

J. Kieft, S. Boniila, M. Sherlock and A. MacFadden

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Screening approaches that explore chemical space in order to identify suitable starting conditions for structure determination by cryo-EM or other methods

P. S. Stewart, S. Kolek, T. Kwan and I. Moraes

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Improving the quality of 3D cryo-EM structure data at the Worldwide Protein Data Bank

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Examination of local distortions and long-range polarity in pyrochlore oxides through total scattering techniques

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Speeding up diffraction analysis using machine learning

H. Sharma, J.-S. Park, P. Kenesei, J. Almer, Z. Liu and A. Miceli

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Pentameric assembly of the Kv2.1 tetramerization domain

Z. Xu, S. Khan, N. Schnicker and S. Baker

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Discovery of high-pressure Co–Bi materials

C. Badding, E. Riesel, A. Altman, D. Freedman, J. Rondinelli and D. Puggioni

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Automation at the Automated Macromolecular Crystallography (AMX) beamline at NSLS-II

D. Kreitler, J. Jakoncic, E. Lazo, K. Qian and J. Aishima

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Towards direct visualization of the reaction coordinates of proteins

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Sub-100 microsecond time-resolved SAXS at BioCAT

J. Hopkins, S. Chakravarthy and O. Bilsel

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APS-U update and structural biology future directions

R. Fischetti, N. Venugopalan, V. Srajer, R. Henning, L. Keefe, A. Joachimiak, K. Michalska, S. Anderson, J. S. Brunzelle, J. Chrzas, J. Rose, M. Capel and J. Benach

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In situ X-ray diffraction studies of reaction heterogeneity in rechargeable batteries

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Supramolecular landscape of bio-complex: versatility of peptide-based synthons

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Supramolecular structuring of cyclo-dipeptides

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Beamline-like capabilities for in situ X-ray diffraction work using modern in-house instrumentation

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Recent advances in magnetic PDF analysis: a case study with MnTe

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Structural mining of gut metagenomes pinpoints therapeutically relevant microbial enzymes

J. Simpson, M. Redinbo and M. Walker

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Tying the knot in the tetrahydrofolate (THF) riboswitch: a molecular basis for gene regulation

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

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Towards solving the hydrogenase maturation mystery

P. Gajjar, M. Callahan, M. Pedroza, N. Redd, C. Litchfield, S. S. Mawarathnage, D. Bunn, S. Soleimani, T. Smith and J. Moody

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A multi-step nucleation process determines the kinetics of prion-like domain phase separation

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Mechanochemical synthesis, crystal structure analysis and solid-state characterization of quininium aspirinate, a drug–drug salt

S. Pagola, J. Benedict, D. Dickie and N. Harris

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An automated in situ diffraction platform for serial crystallography studies at room temperature

X. Yang, L. Biju, C. Wang, W. Kang, I. P. Tom, I. K. Arachchige and Z. Ren

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Automation of X-ray diffraction data analysis at SSRL

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Structural insights into Li-based energy storage by metastable niobates

M. Butala and K. Parui

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Machine learning approaches for biological function and dynamics

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Cryo-EM structure of a multivalent ubiquitin ligase complex

G. Privé, D. M. Nguyen, A. Ji, D. Yong, A. Zhai, N. Pomroy, D. Kuntz, D. Petrain, D. Devost and T. Hebert

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MicroED of membrane proteins

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Revealing the structural dynamics of biomolecules with X-rays and XFELs

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Intradomain interactions in c-SRC revealed by domain-specific deuteration and small-angle neutron scattering

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

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Sleeping Beauty redux – resting ribosomes in neurons

S. Loerch, P. R. Smith, Z. T. Campbell and E. Petrossian

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Remote access and data collection protocols at AMX and FMX beamlines, BNL, NSLS-II, Upton, NY

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Determining the structural ensembles of disordered RNA and proteins using an integrated approach

T. Wang, S. Pabit, A. Henning-Knechtel, W. He, S. Kirmizaltin and L. Pollack

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Making the most out of non-ideal samples: when and how to use problem datasets

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Scanning mapping and tomographic imaging of cellulose in plant tissues

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CryoRL: reinforcement learning enables efficient cryo-EM data collection

M. Cianfrocco, Y. Li, Q. Fan, J. Cohn and S. Vas

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The magnetic and crystal symmetries of EuCd₂As₂ and their role in generating a single pair of Weyl points

K. Taddei, L. Yin, D. Sanjeewa, Y. Li, J. Xing, C. dela Cruz, D. Phelan, A. Sefat and D. Parker

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Atomic structure transformations of C-doped Ge₂Sb₂Te₅ using in situ X-ray scattering

J. Langhout, D. Alverson and M. Butala

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Use and limitations of AlphaFold2 in the structural modeling of E3 ubiquitin ligase Tom1/HUWE1

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Easing script writing on Google Colab with structural biology snippets

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Using AlphaFold2 to model TA system protein–protein interactions: a case study with ParDE complexes

C. Bourne, C.-H. Tu and R. Van

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The conundrum of depositing half-maps for experimental cryo-EM data

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Approaches to structural chemistry education at the Cambridge Crystallographic Data Centre

Y. Olatunji-Ojo, I. Gimondi and S. Ward

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A combined computational and experimental study to understand solid-form landscape of Beyond Rule of 5 molecules

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Conformational dynamics in modular enzyme systems studied by SAXS and cryo-EM

M. Watkins and N. Ando

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Molecular geometries of transition metal complexes influenced by metal–sulfur interactions

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Advanced options of CrysAlis Pro including NoSpher A2 refinement of [Rh₂(COOCH₃)₄]·2NCC₆H₄N(CH₃)₂

C. Eagle, A. Beauparlant, E. Reinheimer, F. Kleemiss, K. M. Cooke and J. M. Lowe

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The old and the new – complementary uses of CPK and 3D-printed atom models

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Tuning magnetism with pressure in honeycomb and square lattice iridates

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Characterize the behavior of protein molecules in concentrated environments using small-angle scattering

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Correlation between local symmetry breaking, magnetism and Weyl properties in Co₃Sn₂S₂

Q. Zhang, Y. Zhang, V. Garlea, J. Yan, M. McGuire, D. Tennant, S. Okamoto and M. Matsuda

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Assembly of deuterated phospholipid nanodiscs for small-angle neutron scattering studies

W. Leite, Q. Zhang, S. Qian and H. O'Neill

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In the rapidly advancing field of microED, what should be done about past data?

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Evaluating the quality of microED structures

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Structures and mechanism of a type IIS restriction endonuclease: PaqCI

M. Kennedy and B. Stoddard

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Lessons learned from my first structures

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Template effect of guest cations on topology of copper-cyanide networks

P. Corfield, A. Carlson, T. DaCunha, N. Eisha, A. M. F. Varona and D. Garcia

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Discovery and characterization of novel ubiquitin-targeted effector proteins in pathogenic bacteria

J. Pruneda, G. Warren, T. Franklin and J. Nguyen

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Structure-guided design of biparatopic nanobodies that potently neutralize SARS-CoV-2 and variants

J. Dhobi, J. Jiang, L. F. Boyd, B. Lafont, A. Zeher, R. Huang, Di Xia, K. Natarajan and D. H. Margulies

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A robust workflow to study protein-correlated motion from ambient-temperature crystallography and total scattering

S. Meisburger and N. Ando

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Gentle equilibration of macromolecular crystals to new solutions with minimal handling

D. Juers, C. Dibb, J. Quire and S. Stothers

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Counterion quandary

S. Smith and R. Harrison

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Predicting target binding sites in plant immune receptors

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High-energy synchrotron powder diffraction beamlines for in situ and operando experiments: status, opportunities and challenges

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Remote experiments at SRS beamlines at Advanced Photon Source

W. Xu and A. Yakovenko

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Remote experiments and automation for biological SAXS at SSRL BL4-2

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

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Cryo-EM structures reveal dramatic remodeling of the p97 hexamer by the multi-domain adapter UBXD1

J. Braxton, C. Altobelli, M. Arkin and D. Southworth

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The unified (UNI) system of magnetic space-group symbols

B. Campbell, H. T. Stokes, J. M. Perez-Mato and J. Rodriguez-Carvajal

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Opportunities and challenges for in situ synchrotron characterization of all solid-state batteries

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Per-pixel XFEL diffraction data processing for wavelength deconvolution

I. Young, D. Mendez, R. Bolotovsky, A. Bhowmick, A. Brewster, J. Kern, J. Yano, J. Holton and N. Sauter

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Green synthesis of 2-carbamidinopyrazine

R. Castañeda and M. Duran

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Massif-1 at MASSIF-1 and fragment-based drug design

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Pressure and field: the keys to unlock exotic states in quantum materials

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Mapping of neutralizing monoclonal antibody-binding epitopes on Clostridioides difficile toxin proteins

K. Huynh, M. Ammirati, A. Gribenko and S. Han

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Structural and enzymatic comparison of Faecalibacterium prausnitzii GH31 α-glycosidases

A. Jewczynko and D. Rose

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Structures of a cyanobacterial phycobilisome in the light-harvesting and the quenched states

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Fragment-screening by crystallography at the Helmholtz-Zentrum Berlin – workflow, tools and procedures

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Understanding self assembly under reservoir-like conditions

T. Fitzgibbons, R. Gillilan and Q. Huang

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cryoHub: a customizable web interface for cryo-EM data processing

Y. Li, B. Walls, H. Liu, L. Yang, R. Xiao, C. Li, Z. Chen, C. Lugai and M. Cianfrocco

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Standardization in MX as a collaborative tool for the success of the structural biology user communities

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New developments in the use of single-crystal diffuse scattering to probe nanoscale correlations in crystalline materials

S. Rosenkranz, M. Krogstad and R. Osborn

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Revealing structural details with 3D electron diffraction/microcrystal electron diffraction

J. Cho and X. Zou

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In situ high-temperature spatially resolved X-ray diffraction of TiB₂ up to ∼3250°C

S. McCormack, F. Thorpe, E. Sobalvarro, G. King, W. Frane and J. Kuntz

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Repositioning small-molecule crystallography to educate next generation of users

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Epitaxial intergrowths and local oxide displacements in natural bixbyite

K. Støckler, N. Roth, T. B. E. Grønbech and B. B. Iversen

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Magnetism in the bucked honeycomb lattice of Eu₂Mg₃Bi₄

R. D. Mudiyanselage, M. Marshall, T. Klimczuk, F. Wang, M. Greenblatt, D. Walker and W. Xie

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Structural analysis of novel materials via grazing-incidence high-energy total X-ray scattering

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Using time-resolved scattering techniques to study nanoscale wood–water interactions

N. Plaza, S. V. Pingali, J. Jakes, C. Hunt and E. Mamontov

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Structure-based design of MRTX1719: an MTA-cooperative PRMT5 inhibitor for treatment of MTAP-deleted cancers

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Large-volume press program at 16-BM-B: experimentally linking atomic structure and emergent macroscopic properties at high pressures and temperatures

R. Hrubiak, G. Shen, C. Kenney-Benson, E. Rod, C. Park, A. Bommannavar, S. Iwan, M. Mouser, T. Eastmond, Y. Kono, M. Somayazulu and N. Velisavljevic

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Industrial MX user – standardized software/hardware

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Assessing AlphaFold predictions

K. Tunyasuvunakool

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CryoAI: amortized inference of poses for ab initio reconstruction of 3D molecular volumes from experimental cryo-EM images

F. Poitevin and A. Levy

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High-resolution micro-electron diffraction of protein crystals with Falcon 4(i)

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Getting correlated SAXS data to the outside world with SIMPLE SAXS

M. Hammel, G. Hura, S. Classen, D. Rosenberg and D. Shin

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Immersive structure exploration with virtual reality

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Quo vadis MicroED?

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MicroED structure of Aeropyrum pernix protoglobin

E. Danelius, T. Gonen, F. Arnold and N. Porter

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Dynamic properties of reversible clusters in concentrated lysozyme solutions with both a short-range attraction and long-range repulsion

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Efficient and accurate prediction of protein structures and interactions using RoseTTAFold

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Structural investigations of arginyltransferases

V. Van, N.-E. Ejimogu and A. Smith

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Perceptualizing our molecular world

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Introduction to hardware and software standardization in macromolecular crystallography

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Harnessing the power of cryo-EM for development of cancer therapeutics: high-resolution structures of the human CDK-activating kinase bound to inhibitors

B. Greber, V. Cushing, J. Feng, A. Koh, A. Kotecha, M. Fuchter and S. Ali

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Breaking down the barriers in cryo-EM analysis of membrane proteins

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Reaction of monosaccharides with substituted anilines and phenylhydrazines: Schiff bases versus glycosylamines as crystalline products

W. Ojala, A. Smith, A. Korte, L. Streitman, J. Vargason and J. Smieja

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The Structural Molecular Biology Program at the Stanford Synchrotron Radiation Lightsource

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Cryo-electron microscopy resolution revolution viewed through the lens of the Protein Data Bank

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Time-resolved and multi-temperature crystallography of PEPCK allows observation of previously unobserved dynamics and structural states

J. Clinger, M. McLeod and R. Thorne

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Stimulation of mitochondrial endonuclease G by natural polyphenols to degrade damaged DNA

H. Yuan, W.-C. Chu and J. L. J. Lin

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Structural studies of DNMT1–DNA complexes with a reversible series of dicyanopyridine-containing selective non-nucleoside inhibitors

J. Horton, S. Pathuri, X. Zhang and X. Cheng

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Bound! New protein–drug matching card game from the CCDC and PDB-101

Y. Olatunji-Ojo, I. Gimondi, B. Hudson, C. Shao, M. Voigt and C. Zardecki

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Structural studies of TDE0362: a virulence factor in Treponema denticola

N. Clark, K. Kurniyati, C. Li and M. Malkowski

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Progress towards increasing automation and sample capacity at the GM/CA beamlines for the upgraded APS (APS-U)

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

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Teaching crystallography for all

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Structures versus articles? Teaching students the place of primary crystal structure databases in the information landscape

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Cryo-EM analysis of gating dynamics in mammalian bestrophins

T.-T. Yang, A. Owji, J. Wang, A. Kittredge, Z. Clark, Y. Zhang and W. A. Hendrickson

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'Workbenches': means to prepare the future light source research community?

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Integrative modeling of the ASCC2:K63Ub2 complex to better understand DNA alkylation damage repair

Z. Beck and P. Lombardi

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Near-atomic level insights into the gap junctions resolved by cryo-EM

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Development of novel chemical probes for the treatment of Lyme disease

M. Kowalewski, M. Redinbo, T. Haystead, P. Hughes and D. Carlson

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An autoregulation of DNA binding model of ZNF410 revealed by biophysical study of small-angle X-ray scattering

G. Kaur, R. Ren, M. Hammel, J. Horton, X. Zhang, R. Bluementhal and X. Cheng

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Elucidation of the geometric properties of the Pdu microcompartment by cryo-electron tomography

K. Cannon, T. Yeates, J. Ochoa, J. Miller, J. Evans and T. Moser

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X-ray crystallography as a tool to understand the structure–property relationship in metal–organic frameworks for the synthesis of desired sensor materials

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The role of Glu467 in NIS synthetase DesD: structure, thermodynamics and kinetics

A. Dumas and K. Hoffmann

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Leveraging quantum-chemical in silico techniques to determine guest binding energies for the crystalline sponge method

T. Ramadhar and A. Cardenal

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RapiData at SSRL – data collection and structure solving: a practical course in macromolecular X-ray diffraction measurement

S. Russi and C. Smith

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Operation of a versatile compound refractive lens (CRL) transfocator

D. Kissick, R. Fischetti, S. Xu, O. Makarov, N. Venugopalan, S. Srepanov, M. Hilgart, S. Corcoran, C. Ogata, M. Becker, Q. Xu, D. Ferguson and W. Diete

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X-ray crystallographic studies of pri-miR-21

D. Davies, T. Edwards, S. Mayclin, E. Wallace, J. Williamson and M. Weiss

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The enzyme EryM gives a helping hand in natural product biosynthesis

Y. Li, X. Liu, J. Roberts, N. Harris, E. Valdivia and J. Smith

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Effect of TELSAM target protein linkers on crystal formation and quality

C. Litchfield, P. Gajjar, M. Callahan, N. Redd and J. Moody

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The National High-Throughput Crystallization Center and coming hands-on workshops

S. Bowman, M. Lynch, E. Snell, A. Lauricella and E. H. Snell

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The ensemble of TELSAM crystallization behaviors

M. Pedroza, S. S. Nawarathnage, S. Soleimani, P. Gajjar, T. Smith, S. Brown, T. Duokov and J. Moody

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Defining the structural basis of ASCC2's specificity for K63-linked polyubiquitin chains using 3D NMR analysis

R. Anoh and P. Lombardi

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Teaching small-angle X-ray scattering for structural biology

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Cryo-EM analysis workflow for viral vector-based gene therapy and vaccine development

W. Zheng, T. Wilson, A. Trujillo, P. Dip, N. Poweleit, M. Janssen and G. Scapin

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Cryo-EM structure of pre-liganded NAIP5 reveals activation mechanism of NAIP/NLRC4 inflammasome

B. Paidimuddala, J. Cao, Q. Xie, H. Wu and L. Zhang

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Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples

J. Kaduk, A. Sherwood, R. Kargbo, K. Kaylo, P. Meisenheimer and N. Cozzi

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Oxidation state change of cerium-based UiO-66 architecture

Y.-P. Chen, T. Chang and Y.-S. Chen

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Structural insight on ubiquitination of NEMO for canonical activation of NF-κB

M. Iyer and S. Rahighi

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New opportunities for structural biology research at LCLS and SSRL

D. Marchany-Rivera

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Structural delineation of malaria vaccine antigen Pfs230D1 binding to a potent transmission-reducing human antibody

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Structural characterization and mechanistic insights into pathogenic fungal acetyl-CoA synthetases

D. Fox, N. DeBouver, A. Jezewski, K. Alden, T. Esan, J. Abendroth, J. Bullen, B. Calhoun, K. Potts, D. Murante, T. Hagen and D. Krysan

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Fixed targets for serial protein crystallography at SwissFEL

M. Carrillo, J. Beale and C. Padeste

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Microgravity crystallization and neutron diffraction of perdeuterated tryptophan synthase

V. Drago, T. Mueser, A. Kovalevsky, C. Schall, J. Devos, M. Blakeley and T. Forsyth

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Protein-binding proteins designed from target structural information

N. DeBouver, L. Cao, B. Coventry, A. Bera, W. Yang, S. Bernard, L. Stewart, I. Wilson, H. Ruohola-Baker, J. Schlessinger, S. Lee, S. Savvides and K. C. Garcia

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Structure determination of novel quantum spin liquid crystal at NSF's ChemMatCARS

T. Chang, Y.-P. Chen and Y.-S. Chen

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Features in selected-area continuous-rotation electron diffraction measurements that may be sensitive to molecular handedness of 3D crystals

N. Vlahakis and J. Rodriguez

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Viral RNA-dependent RNA polymerase forms amyloids like fibrils via liquid–liquid phase separation

S. Kaundal, A. Thachangattuthodi, L. Hu, S. Crawford, J. Pollet, M. Estes and B. V. V. Prasad

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Arrangement of molecules for photoreactions in layered peptide crystals

M. Esmaeili and D. V. Soldatov

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Dare to spin – well diffracting protein nanocrystals through on-vortex crystallisation

G. Hofer, L. C. Pacoste, L. Wang, H. Xu and X. Zou

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Evaluating crystal structures of LpxC from Pseudomonas aeruginosa (paLpxC) in complex with new small-molecule inhibitors

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The effect of Holliday junction sequence and isomeric form on the self-assembly of rationally designed DNA crystals

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The Berkeley Center for Structural Biology: a suite of macromolecular crystallography beamlines at the Advanced Light Source

D. Prigozhin, J. Dickert, J. Taylor, R. Cayford, K. Royal, A. Rozales, S. Ortega, A. Spucces, J. Nix and M. Allaire

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Radiolytic damage in small-molecule 3D electron crystallography

A. Saha, N. Vlahakis and J. Rodriguez

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Structures of antibodies and nanobodies in complex with spike/RBD: the vital role of CDR loops in capturing epitopes

J. Jiang, C. T. Boughter, J. Ahmad, K. Natarajan, L. F. Boyd, M. Meier-Schellersheim and D. H. Margulies

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In situ architecture of the human kinetochore visualized by cryo-electron tomography

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Detailed mechanism of catalysis by tetrameric L-glutaminase-asparaginase from Pseudomonas 7A (PGA)

P. Strzelczyk, D. Zhang, M. Dyba, A. Wlodawer and J. Lubkowski

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Glu445Ala in DesD crystallization and ATP/AMP binding with kinetics

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Design and characterization of circularly permuted caspase-2 mutants and their use in evaluation of novel caspase-2 inhibitors

J. Fuller, B. Finzel and M. Walters

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Enabling access to cryo-EM technologies by novice practitioners through access and training at multiple scales

C. Zimanyi, E. Eng, E. Chua, M. Aragon, H. Wei, E. Kopylov, C. Dubbledam, C. Castello, C. Potter and B. Carragher

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Allosteric activation of choanoflagellate soluble guanylate cyclase and the evolution of NO signaling in animals

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RELION 4 and beyond – structural heterogeneity and algorithmic robustness

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Structural parasitology of malaria parasites

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New and updated Phenix features

B. Poon, P. Adams, P. Afonine, D. Liebschner, N. Moriarty, O. Sobolev and C. Schlicksup

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Structure-guided coronavirus vaccine design

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Capsid structure of a densovirus causing mass mortality in larval darkling beetles (Zophobas morio)

J. Penzes and J. Kaelber

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Crystal structures of polymerized LiCl and dimethyl sulfoxide in the form of {2LiCl·3DMSO}_∞ and {LiCl·DMSO}_∞

N. Valdez, D. Hermann, M. Nemer, M. Rodriguez and E. Allcorn

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Development update of PIONEER, a single-crystal neutron diffractometer at the Second Target Station, ORNL

Y. Liu and P. Torres

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Structures of MfnG, an O-methyltransferase involved in the biosynthesis of marformycins from multiple crystal forms

M. D. Miller, K.-L. Wu, W. Xu, H. Xiao and G. N. Phillips Jr

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Investigation of a putative polysaccharide deacetylase from gut microbe Bacteroides ovatus

K. McLaughlin, L. Schwartz, S. Hasan and B. Sankaran

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Modelling and refinement of hydrogen atoms: new developments in REFMAC5

L. Catapano, R. A. Steiner, G. N. Murshudov, F. Long and K. Yamashita

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Crystallographic analysis of hydrazine coordination modes with dichlorotris(triphenylphosphine)ruthenium(II)

K. Ghiassi and N. Cena

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Towards understanding the conformational changes behind electron bifurcation in thermophilic metalloenzymes using small-angle X-ray scattering

D. Murray, G. Schut, X. Ge, M. Hammel, M. Adams and G. Hura

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Structural insights into a novel collapsed confirmation of human ABCB1 in a lipid environment

D. Kurre, L. T. M. Le, J. Thompson, P. Dang and A. Alam

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Enabling structure-based drug discovery for NUAK kinases

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Characterization of a trifunctional sulfate-activating complex from Mycobacteria

S. Hartanto and A. Fisher

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A molecular view of stress relief in Bartonella quintana: crystal structures PhyR, PhyR complexed with NepR, and RpoE complexed with NepR

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Cryo-EM SPA for structural understanding of A-to-I RNA editing: human adenosine deaminase acting on RNA 2 (ADAR2) complexed with dsRNA

M. Matthews, A. Thuy-Boun, P. Beal, A. Fisher and M. Wolf

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A drug and ATP binding site in type 1 ryanodine receptor

Z. Melville, H. Dridi, Q. Yuan, S. Reiken, A. Wronska, Y. Liu, O. Clarke and A. Marks

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Structural insights into 2′-O ribosyl methylation of mRNA cap by SARS-CoV-2

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Protein engineering enables a fragment-based drug design platform to inhibit the anti-apoptotic protein MCL1

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Creating new inhibitors to SARS-CoV-2 macrodomain using fragments, neutrons and entropy!

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Utilization of FIB–SEM nanotomography to visualize early HCoV-229E virus-mediated endocytosis nanoscale interactions

A. Williams, M. Davila, K. Mossman, K. Grandfield, M. Phaneuf and N. Bassim

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The evolutionary arms race between antibody-mediated immunity and SARS-CoV-2

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Where John Spence's legacy leads us to: from static pictures to dynamics of biomolecules in action

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Convergent beam X-ray diffraction using multilayer Laue lenses – an exploration following in John's footsteps

C. Li, N. Ivanov, M. Prasciolu, H. Fleckenstein, M. Domaracky, L. Dresselhaus, T. Li, W. Zhang, M. Zakharova, A. Meents, T. Delmas, J. Carnis and I. De Gennaro

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John Spence – on a personal note

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Molecular mechanisms of COVID-19

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HDRMX discussion of required metadata

H. Bernstein and A. Brewster

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On the use of pseudo-Voigt function in the variance method of size-strain analysis

P. Dasgupta and E. A. Gudeta

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On the electrolytic method of preparation of nano alumina from aluminium scrap

P. Dasgupta, P. Balakrishnan and T. Markos

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Scanning X-ray microdiffraction mapping of fibrillar polymorphs in Alzheimer's disease

L. Makowski, A. Al Bashit and P. Nepal

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Advances

Recently published Advances articles are given below.

Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern B. Özer, M. A. Karlsen, Z. Thatcher, L. Lan, B. McMahon, P. R. Strickland, S. P. Westrip, K. S. Sang, D. G. Billing, D. B. Ravnsbæk & S. J. L. Billinge (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322007483.

Random conical tilt reconstruction without particle picking in cryo-electron microscopy T.-Y. Lan, N. Boumal & A. Singer (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322005071.

On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ A. Genoni (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322003746.

Identification of a coherent twin relationship from high-resolution reciprocal-space maps S. Gorfman, D. Spirito, G. Zhang, C. Detlefs & N. Zhang (2022). Acta Cryst. A78, 158-171.

Special issues

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