Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

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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Acta Cryst.