Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

Volume 79| Part a1

ISSN: 2053-2733

July 2023 issue

Abstracts of the 2023 American Crystallographic Association Meeting

Baltimore, Maryland, USA, 7 - 11 July 2023

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abstracts

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Disruption of a key hydrogen-bond network dissociates glucocorticoid receptor-mediated drug efficacy from side effects for anti-inflammation treatment

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The National Center for Cryo-EM Access and Training – establishing a cross-facility accepted training curriculum

E. Eng, E. Kopylov, C. Dubbeldam, C. Castello and C. Zimanyi

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Analysis of Hasse diagrams of crystallographic point groups determines surprising crystal system relationships

M. M. Julian and M. Macauley

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In situ refinement restraints from quantum mechanical methods

N. W. Moriarty, D. C. Liebschner, B. K. Poon and P. D. Adams

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Combining techniques for increased accuracy of crystal structures from powder diffraction data

D. Sisak Jung, S. Lukin and I. Halasz

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Structural basis of DNA binding by the NAC transcription factor ORE1, a master regulator of plant senescence

I. Chun, H. J. Kim, S. Hong, Y.-G. Kim and M.-S. Kim

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Optimizing the dynamic pair distribution function method for inelastic neutron spectrometry of polycrystalline Ni

K. A. Acosta, H. C. Walker and A. M. Fry-Petit

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Synthesis and structural investigation of novel barium molybdenum hollandite structures

E. E. Elbakry and J. M. Allred

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Teaching the reciprocal lattice

C. Slebodnick, M. M. Julian and F. T. Julian

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Think, pair, share: insight into electronic structure from single-crystal structures of redox-active ligands

S. W. Anferov, L. E. McNamara, A. S. Filatov and J. S. Anderson

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How can we use intermolecular interactions in crystals? Lattice energies, predicting crystal growth and more…

P. R. Spackman, M. A. Spackman and J. D. Gale

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Computational protein engineering for systematic enhancement of crystallization propensity

N. E. Banayan, B. Loughlin, S. Singh, F. F Forouhar and J. F. Hunt

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Characterization of a putative periplasmic cystine binding protein from Candidatus Liberibacter asiaticus

A. K. Sharma, P. Kumar, P. Kesari, S. Kokane, D. K. Ghosh and P. Kumar

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PyHyperScattering: a collaborative framework for highly multidimensional scattering dataset loading, reduction, analysis and display

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Crystal growth and physical properties of EuIr₃Si₇ single crystal

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Combined structural, spectroscopic, electrochemical and magnetic study of nickel(II) pyrazolates: dinuclear [Ni₂], linear [Ni₃] and triangular [Ni₃] incorporating five-/six-coordinate Ni²⁺ ions

Z. Shi, I. Chakraborty, Y. Sanakis and R. G. Raptis

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Novel manganese halide 2D, 1D and 0D frameworks and their emission properties

M. O. Ozide, R. Gonzales, T. Timofeeva and R. L. Castaneda

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The temperature-dependent activity and structural changes of enzymes revealed using multi-temperature crystallography

M. J. McLeod, S. Barwell, T. Holyoak and R. Thorne

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Structural and functional divergence of a 'new' class of phosphoenolpyruvate carboxykinase – insights into allosteric regulation via oligomeric changes

M. J. McLeod, S. Balamurali, R. Thorne and T. Holyoak

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X-ray restrained wavefunction approach: latest achievements and future challenges

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High-throughput small-angle X-ray scattering (HT-SAXS) pipeline for lipid nanoparticle (LNP) development on the SIBYLS beamline

L. J. Kim, M. Hammel and G. L. Hura

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Resolving phospholipase C regulation

I. J. Fisher, K. Muralidharan, K. Outlaw and E. Garland-Kuntz

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Exploring the limits of 2D template matching for detecting targets in cellular cryo-EM images

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Refinement of crystal structures at ultralow resolution with assistance from AlphaFold modeling and Rosetta optimization

W. Wang and W. A. Hendrickson

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Crystal structures of large-volume commercial pharmaceuticals

J. A. Kaduk, T. M. Ens, N. C. Boaz, A. V. Dosen and T. N. Blanton

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Structural basis for the viral hijacking of phosphoribosylformylglycinamidine synthase

Nandini and J. B. French

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Career biography for participation as a panelist in the 'Career Odysseys' session

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GSAS-II in 2023

B. H. Toby and R. B. Von Dreele

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Solution characterization of the dynamic conjugative entry exclusion protein TraG

N. J. Bragagnolo and G. F. Audette

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Variational inference for scaling unconventional diffraction data

K. M. Dalton, J. B. Griesman and D. R. Hekstra

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Structural and functional studies on an F-like type IV secretion system protein TrbB

A. Apostol and G. F. Audette

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Materials discovery through machine learning: experimental validation and interpretable models

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Efficient tagging of endogenous proteins in human cell lines for structural studies by single-particle cryo-EM

W. Choi, H. Wu, K. Yserentant, B. Huang and Y. Cheng

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Towards the structural analysis of an F-plasmid protein, TraW

C. Rodriguez and G. Audette

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Understanding physical and chemical interactions deriving polymer–metal–organic framework gel formation for drug delivery

P. Verma, M. Bannon, M. Kuenen, R. Letten and G. Giri

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Redox-coupled structural distortions in quasi-1-dimensional Au₂MP₂ (M = Tl, Pb and Bi)

S. B. Lee, J. W. Stiles, F. Yuan, S. R. Dulovic, T. Chang, Y.-S. Chen and L. M. Schoop

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My cryo-EM path to Genentech

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Predicting chemical shifts with graph neural networks

Z. Yang, M. Chakraborty and A. White

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Cryofast: automated cryo-electron microscopy data acquisition using machine learning

E. Gray, D. Lyumkis, A. Mehrani and N. Kumar

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A general method for the structure determination of amorphous drugs by NMR

M. Cordova, P. Moutzouri, S. O. Nilsson Lill, A. Cousen, M. Kearns, S. T. Norberg, A. Svensk Ankarberg, J. McCabe, A. Pinon, S. Schantz and L. Emsley

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Assessing the value of small-molecule service crystallography in the face of advancing technology

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The dynamic side of crystals: how structure influences function in the solid state

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Resolving crystal selection processes during optical floating zone crystal growth – novel non-destructive synchrotron and software tools for rapid grain tracking

Y. Wang, S. Tao, J. J. Denney, L. A. Pressley, D. C. Lewczyk, S. K. Kushwaha, M. A. Khan, M. Topsakal, S. J. L. Billinge and P. G. Khalifah

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Metal–oxygen bond anisotropy and size effects scattering in V_1−xM_xO₂ (M = Nb, Mo)

J. F. Phillips, T. B. Rawot Chhetri, M. A. Davenport, T. C. Douglas, L. M. Whitt, S. Rosenkranz, R. Osborn, M. Krogstad and J. M. Allred

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C—H⋯O bonds involving Trp sidechain in protein structures

M. Szczygiel, W. Minor and Z. Derewenda

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Comparing ATAD2/B bromodomain structure–function differences in the dynamic epigenetic landscape

M. Phillips, I. A. Kressy, B. Boyle, J. C. Nix and K. C. Glass

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Determination of hydrogen atom position in Stryker's reagent through the application of quantum crystallographic methods on MicroED data

K. K. Jha and H. M. Nelson

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A magnetic excitation linking quasi-1D chevrel-type selenide and arsenide superconductors

T. Douglas, S. Chi, K. Taddei and J. Allred

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How to identify nonlinear optical crystals for THz generation

S. H. Ho, G. A. Valdivia-Berroeta, Z. B. Zaccardi, S. K. F. Pettit, B. W. Palmer, M. J. Lutz, C. Rader, B. P Hunter, N. K. Green, C. Barlow, C. Z. Wayment, D. J. Harmon, P. Petersen, S. J. Smith, D. J. Michaelis and J. A. Johnson

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Synthesis and characterization of potentially catalytic tolunitrile adducts of rhodium(II) acetate

M. O. Cope, C. T. Eagle and A. M. Beauparlant

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Structural insights into dibrominated 2,3-benzaldehyde compounds with potential as antioxidant agents in biodiesel

I. D. Borges, A. S. N. Aguiar, L. R. Almeida, G. Aguirre and H. B. Napolitano

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Quality assessment and biomolecular structure modeling for cryo-EM using deep learning

G. Terashi, X. Wang, T. Nakamura, D. K. Prasad and D. Kihara

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Structural genomics from inside biopharma and the future

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Solid-state form design in drug product development

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RNA crystal improvement with definitive screening designs

B. S. Venkataramany, F. A. Acquah, S. A. Aslam, C. W. Carter Jr and B. H. M. Mooers

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Visualization of the human manganese superoxide dismutase product inhibition mechanism and protonation states

J. Azadmanesh, K. Slobodnik, W. E. Lutz, L. Coates, K. L. Weiss, D. A. A. Myles, T. Kroll and G. E. O. Borgstahl

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Twenty years of the Structural Genomics Consortium: past achievements and future directions of an open science public–private partnership

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Molecular basis of acetylated lysine recognition by the Plasmodium falciparum bromodomain Protein 1

K. C. Glass, A. K. Singh, M. P. Vulikh, M. Phillips, M. Tonelli, K. L. Malone, S. Alkrimi and J. C. Nix

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Crystal structure of LGR ligand α2/β5 from Caenorhabditis elegans with implications for the evolution of glycoprotein hormones

Z. Gong, W. Wang, K. El Omari, A. A. Lebedev, O. B. Clarke and W. A. Hendrickson

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Structural resolution of H₂ and D₂ within metal–organic frameworks using neutron diffraction

H. Evans, D. Jamarillo, B. Barnett, J. Long, C. Brown and T. Yildirim

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Charge density analyses in polyimido sulfur ligands yield single-molecule magnets

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Machine learning-driven automated scanning probe microscopy

Y. Liu, R. Vasudevan, K. Kelley, M. Ziatdinov and S. Kalinin

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Structural basis for enzymatic terminal C—H bond functionalization of alkanes

Q. Liu, J. Chai, G. Guo, S. McSweeney and J. Shanklin

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Catena structures formed by Li⁺ with the TCNQF₄⁻ radical anion or with dianionic diamagnetic TCNQF₄²⁻: comparison to Cu^I(TCNQX₄) compounds (X = H, F, Cl)

L. R. Falvello, S. Šterbinská and M. Tomás

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Challenges and capabilities of quantum crystallography for locating hydrogen atoms in transition metal hydrides

M. Woińska, S. Pawlędzio, A. A. Hoser, M. L. Chodkiewicz and K. Woźniak

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High throughput for high-resolution cryo-electron tomography

S. Zheng, Y. Cheng and D. Agard

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In situ structures of secretins from bacterial type II secretion system reveal their membrane interactions and translocation process

Z. Yu, M. Chen, T. Huo, S. J. Ludtke and Z. Wang

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Solving 3D nanostructures using ptychographic atomic electron tomography

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Crystal structure determination of small molecules by 3D ED/MicroED

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Probing the atomically diffuse interfaces in core–shell nanoparticles in three dimensions

Z. Li, Z. Xie, Y. Zhang, X. Mu, J. Xie, H.-J. Yin, Y.-W. Zhang, C. Ophus and J. Zhou

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Operations of the National Crystallization Center: two decades of high-throughput crystallization efforts fueled by structural genomics

G. R. Budziszewski, T. R. Wright, M. E. Snell, M. L. Lynch and S. E. J. Bowman

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Time-resolved total scattering using MeV electrons

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Allosteric activation of choanoflagellate soluble guanylate cyclases

W. C. Thomas, Y. Wu and M. A. Marletta

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When is PXRD data good enough, or when should I stop trying to resolve those tiny peaks out of the baseline?

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Novel nickel(II) complex with a thiosemicarbazide: synthesis, structure and noncovalent interactions

G. Jones Lima and C. C. Gatto

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Complex host structures and phase transitions in fast-charging lithium-ion battery anodes from diffraction and complementary techniques

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A tool for automating the repetitive part of PXRD user reports

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Structure of a 10-23 deoxyribozyme captured in a precatalytic state

E. R. Cramer, S. A. Starcovic and A. R. Robart

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Structure determination of nanocrystalline metal–organic frameworks by MicroED

C. Jandl, J. Merkelbach, G. Steinfeld, D. Stam, S. Schegk and E. Hovestreydt

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Identifying metal redox states through low dose measurements for spatially resolved anomalous dispersion refinement

F. Lennartz, J.-H. Jeoung, H. Dobbek and M. Weiss

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Current status of serial crystallography on Spring-8 MX beamlines

K. Hirata, H. Matsuura, Y. Kawano, N. Sakai, K. Hasegawa, T. Kumasaka and M. Yamamoto

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A perfect liaison: combining MicroED with PXRD

J. Merkelbach, C. Jandl, D. Stam and S. Schegk

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Semi- and self-supervised approaches to space group and Bravais lattice determination

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The structural study of La_0.9Sr_0.1Co_1−xFe_xO_3−Δ through in situ neutron and synchrotron diffraction

A. M. Fry-Petit and D. Nguyen

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Hiding in plain sight: distilling protein–ligand hotspots from hundreds of Hsp90 crystal structures

T. R. Stachowski and M. Fischer

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Visualizing protonation states in serine hydroxymethyltransferase with neutron crystallography

V. N. Drago, C. Campos, M. Hooper, A. Collins, O. Gerlits, K. L. Weiss, M. P. Blakeley, R. S. Phillips and A. Kovalevsky

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Fragment-based screening approach reveals non-orthosteric pockets in the search for allosteric inhibitors of tau-tubulin kinase 1

R. P. Hayes, E. DiNunzio, M. Yazdani, J. Sikorska, Y. Chen, S. Tyagarajan, Y. Park, A. Lee, C. Reyes, D. Burschowsky, M. Zebisch, Y. Ou, M. Bukhtiyarova, S. Niroomand, Y. Tian, S. Stachel, H. Su, J. D. Hicks and D. F. Wyss

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Integration of structural science to broaden the participation of diverse learners in STEM

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Utilizing data-driven tools to investigate the relative stability of solid forms

J. W. Lengyel and G. Sadiq

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Combined atomic pair distribution function and EXAFS analysis of local structural study of MoTe₂

S. Khadka, B. Freelon, L. Gallington, Y.-C. Shao and M. Abeykoon

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Acta Cryst. (2023). A