Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
ADVANCES

Volume 77| Part a1

ISSN: 2053-2733

July 2021 issue

Abstracts of the 2021 American Crystallographic Association Meeting

Held Online, 30 July - 5 August 2021

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abstracts

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Crystal structures of large-volume commercial pharmaceuticals

J. Kaduk, R. Hodge, N. Boaz, A. Gindhart and T. Blanton

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Structural relationships between human transcriptional coactivators TFIID and SAGA

E. Nogales, D. Herbst, M. Esbin, A. Patel and R. Louder

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Integrating chemical crystallography into undergraduate laboratories: a remotely conducted discovery-based molecular structure determination laboratory module

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Structurally investigating a niche pathway for chemical reversal of proline hydroxylation in the pathogen C. difficile

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Diffraction and scattering studies using high-brightness Excillum MetalJet X-ray sources

A. Adibhatla and J. Hallstedt

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From integrative structural biology to cell biology

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Methods to trap high-temperature conformations of proteins using fast cooling

M. McLeod, R. Thorne and T. Holyoak

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Structures of synthetic nanobodies in complex with SARS-CoV-2 spike or receptor-binding domain provide insights for developing therapeutics and vaccines

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

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Direct visualization of SARS-CoV-2 main protease electrostatics using neutron crystallography

D. Kneller, S. Galanie, G. Phillips, L. Coates and A. Kovalevsky

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Crystal structure of a zirconium-based hydrogen storage material

N. Garcia, K. Falcon, C. J. Thomas, J. Robledo, S. Rocha and M. Yousufuddin

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Evaluation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model in an infinite crystal

J. Weatherly, A. Volkov and P. Milano

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Deploying high-throughput protein crystallography-based drug discovery platforms to establish a structure-based drug discovery system for SARS-CoV-2 proteins

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First structures as undergraduate and graduate student

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The intriguing crystallography of the simplest nitriles, relevant as putative cryominerals on Titan, Saturn's moon

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Anecdotal lessons from the 1990s

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Taking away PAIN: enabling new structures of the Nav1.7 sodium channel by cryo-EM

C. Jao, C. Arthur, A. Rohou, M. Kschonsak, D. Ortwine, B. Sellers, P. Dragovich, M. Volgraf, D. Sutherlin, C. Koth, J. Payanden, J. Tellis and C. Ciferri

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Structure-based drug design of Bcl-XL selective inhibitors

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The National Center for Cryo-EM Access and Training : nationwide access to cryo-EM technology and curricula

E. Eng, E. Kopylov and C. Dubbeldam

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The journey of macromolecular crystallography in pharmaceutical discovery research at Abbvie and BMS

J. Muckelbauer and V. Stoll

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Four lessons from my very early days in crystallography: the lasting impact of a few selected 'first structures' on my path in science

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Investigating photoreception and bio-catalysis using time-resolved serial femtosecond crystallography

S. Pandey and M. Schmidt

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Variable temperature polymorphism of 2-benzoyl-N,N-diethylbenzamide

L. Silva de Moraes, J. Liu, E. Gopi, R. Oketani, A. R. Kennedy and Y. H. Geerts

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First observation of aromatic bond density: a 'forgotten' paper by Rosalind E. Franklin

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Conceptual design of a small- and wide-angle neutron scattering diffractometer/spectrometer for the Second Target Station of the SNS: Centaur

S. Qian, W. Heller, W.-R. Chen, C. Do, A. Christianson, Y. Wang, J. Lin, T. Huegle and C. Jiang

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Integrating crystallography in undergraduate laboratory experiences

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Extending the structural space of quasiracemic materials

K. Wheeler, D. Craddock, A. Gould, A. Teo and R. Wells

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Water-soluble picolamidine metal complexes

R. Castañeda, M. Petronis and T. Timofeeva

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Largest problem: getting a crystal and what is it worth to the researcher to have the 3D crystalline structure? Academic and industrial aspects

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Warmer, deeper, wider: new developments at MacCHESS

D. Szebenyi, A. Finke, R. Gillilan, D. Schuller, Q. Huang and Z. Wang

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Snapshots and ensembles of BTK and cIAP1 protein degrader ternary complexes

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How to discover new solids containing alkali metals: predictive screening, facile synthesis and in situ studies

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Lessons in translational non-crystallographic symmetry: solving the crystal structure of a putative protease from Gemella haemolyans

N. Tran, E. Z. Eisenmesser and T. Holyoak

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Introducing the XtaLAB Synergy Flow

M. Del Campo, J. Ferrara, P. Le Magueres, M. Meyer, P. Stec, D. Kucharczyk, M. Idzi, M. Jasnowski, M. Grzesczyk and A. Wisniewski

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A blended learning approach for a crystallography-based undergraduate practical (under COVID-19 restrictions)

P. Horton and S. Coles

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Structural basis of redox sensing by a cyanobacterial transcription regulator

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Rosalind Franklin and the structure of graphitic carbons

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Probing the local atomic structure of high-entropy oxides

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Experimental realization of transverse Ising model on kagome and triangular lattice antiferromagnets

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Nematicity in a local-moment iron chalcogenide

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Ligand-induced global conformational changes in TBP-associated factor 1 (TAF1) tandem bromodomains – a novel strategy for targeting the TAF1

M. R. Karim, Z. Shutz, L. Yang, J. Chen, J. Lopchuk and E. Schönbrunn

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Salt effects on Li-ion exchange kinetics and activation energies – systematic in situ synchrotron diffraction studies

M. Cosby, C. Bartel, A. Corrao, A. Yakovenko, L. Gallington, G. Mattei, K. Chapman, G. Ceder and P. Khalifah

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Darkrooms, paper tape, punch cards and grease pencils: doing crystallography at Caltech in the early 1970s

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Cannabidiol: a natural product structure in the mid-1970s. Weissenberg photos, four-circle diffractometry, direct methods and more

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Fusion to the TELSAM protein polymer dramatically improves the speed of target protein crystallization by stabilizing weak crystal contacts

J. Moody, S. Sarath Nawarathnage, S. Soleimani, M. Longhurst, B. Bezzant, D. Ramirez, P. Gajjar, D. Bunn, C. Stewart, T. Smith, M. Pedroza Romo, S. Brown and N. Towne

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Instrumentation and applications of simultaneous SAXS/WAXS on the LiX beamline

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TELSAM accelerates crystallization of fused target proteins by stabilizing weak crystal contacts

S. Sarath Nawarathnage, J. Moody, D. Bunn, N. Towne and T. Duokov

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Diffraction in the context of the National Science Foundation (NSF)

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Probing structural attributes for Li-argyrodite as a fast ion conductor using neutron powder diffraction

P.-H. Chien, X. Feng and J. Liu

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Elucidating lactate oxidase enzyme–biomarker lactate interactions by SAXS, crystallography and X-ray footprinting for developing a real-time stress biosensor

R. Jain, J. Byrnes, D. Chang, E. R. Farquhar, D. T. Lodowski and M. R. Chance

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Factors of atomic electron scattering (FAES): a resource for Gaussian parameterization of integral ionic, fractionally charged and neutral electron scattering factors

A. Saha, M. Evans, T. Holton and J. Rodriguez

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Rosalind Franklin's pivotal research on coal, DNA and viruses

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Isoreticulation of zwitterionic metal–organic frameworks for electrochromic applications

J. Hadynski and M. Wriedt

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How the coupled spin, orbital and lattice degrees of freedom can cause happiness or distress in asymmetric magnetic exchange interaction, and why it matters for microelectronic applications

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Innovations in electric field-stimulated X-ray crystallography

M. Klureza, J. Greisman, B.-R. Lee, D. Brookner, R. Henning, R. Ranganathan and D. Hekstra

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CryoEM structures of macromolecules

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Structural insights into outer membrane protein biogenesis in pathogenic Neisseria

E. Billings and N. Noinaj

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

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

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The use of Blender and SketchFab to create and share teaching tools for crystallography

M. Aristov and J. Berry

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Jumping in the deep end: 1970s structural challenges and their impact for a career in crystallography teaching and research

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Molecular engineering of single-crystal optical actuators

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Neutron PDF study of catalysts and battery materials: current status and future opportunities

J. Liu, K. Page and Z. Wu

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The important role of dynamics in the function and misfunction of molecular machines

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Revealing exotic magnetic states through machine learning assisted modeling of neutron diffuse scattering data

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Avoiding sample collisions with puck visualization for MX

S. Clark, H. Bernstein, D. Kreitler, J. Jakoncic, A. Soares, R. Sweet and E. Lazo

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CryoDiscovery: a machine learning platform for automated cryo-electron microscopy 2D class selection

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Exploring aliovalent substitutions in the lithium halide superionic conductor Li_3−xIn_1−xZr_xCl₆ (0 ≤ x ≤ 0.5)

B. Helm, R. Schlem, B. Wankmiller, A. Banik, A. Gautam, J. Ruhl, C. Li, M. Hansen and W. Zeier

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Cryo-EM structures of inhibitory antibodies complexed with Arginase1 provide insight into mechanism of action

R. Palte, V. Juan, Y. Gomez-Llorente, G. Scapin, M. Bailly, L. Fayadat-Dilman, S. Gathiaka, B. Hall, M. Handa, E. Kofman, M. Hsieh, J. R. Miller and S. Taremi

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Crystal structure and characterization of human heavy-chain only antibodies reveals a novel stable dimeric structure similar to monoclonal antibodies

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Histone H2B ubiquitination in transcription regulation

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Innovation by evolution: bringing new chemistry to life

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Structure-based design of degraders

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The many moods of the 3-aminopyridinium chlorocuprate(II) system

M. Bond and A. Balkaransingh

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A global consortium, next-generation SARS-CoV-2 antibody therapeutics and stabilized spike

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Solid–solid phase transition in adenine riboswitch crystals driven by large conformational changes induced by ligand

J. Stagno, S. Ramikrishnan, W. F. Heinz, V. Magidson, X. Zuo, P. Yu and Y.-X. Wang

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Single-crystal diffraction beyond three dimensions: dynamic structural responses of hydrogen-bonded materials using time filtering of event-based neutron TOF Laue diffraction

X. Wang, C. Fancher, C. Hoffmann and A. Schultz

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The changing economics of an academic structural biology core facility

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Structural science awakens – with a splash of water to the (inter)face

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What it takes for a successful mix-and-inject serial crystallography experiment: from a sample preparation and sample delivery perspective

K. Zielinski and L. Pollack

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Pervasive approximate symmetry in organic P1 structures

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On the contribution of substrate flexibility to define methionine adenosyltransferase specificity

P. Laurino, M. Gade, L. L. Tan, M. Sandhu, A. Delaney, A. Villar-Briones and C. Jackson

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Revealing structural dynamics of proteins with time-resolved X-ray liquidography

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Challenging the limits of detection technology

M. Mueller and L. Piazza

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From laboratory to synchrotron and back: could better, faster and newer also be more economical?

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Emap2sec+: detecting protein and DNA/RNA structures in cryo-EM maps of intermediate resolution using deep learning

X. Wang, E. Alnabati, T. W. Aderinwale, S. R. M. V. Subramaniya, G. Terashi and D. Kihara

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Using the ALEX nylon mesh holder for time-resolved serial crystallography: successes and drawbacks

D. Sherrell, M. Wilamowski, A. Lavens and R. Henning

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A simple pressure-assisted method for MicroED specimen preparation

J. Zhao, H. Xu, H. Lebrette, M. Carroni, H. Taberman, M. Högbom and X. Zou

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Reverse Monte Carlo refinement of single-crystal diffuse neutron scattering and correlated magnetic disorder with program rmc-discord

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Electronic structure–property relations of photochromic MOFs from the Cambridge Crystallographic Structural Database

M. Joy and M. Wriedt

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Building a crystallographic instrument company – planning and serendipity

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How to collect better data? Longer exposure times versus higher redundancy

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Evolving charge-density wave and band structure control in topological semi-metals LnSb_xTe_2−x−δ (Ln = Ce, Nd, Gd)

T. Salters, L. Schoop, J. Khoury, R. Singha and S. Lei

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Macromolecular machines at energized membranes

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Fully fluorinated Pd(F₆acac) complexes: polymorphism and fluorine–fluorine interactions

V. Carta, A. Kouton and A. Siedle

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Sample centering using Google Cloud Platform's AutoML Vision

S. Classen, J. Holton, S. Dong, F. C. Liu and G. Mullen

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Visualization of the constellation of protons in the product-inhibited state of human manganese superoxide dismutase

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

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Assemblies of DNA-grafted nanoparticles deciphered by SAXS

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MAINMAST: de novo protein structure modeling for cryo-EM maps assisted by structure feature detection by deep learning

G. Terashi, X. Wang and D. Kihara

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Engaging diverse students with crystallography research

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Toward elucidating the mechanism of lytic polysaccharide monooxygenases: chemical insights from X-ray and neutron crystallography

G. Schroder and F. Meilleur

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Optimizing the conditions for GGDPS crystal growth

A. Pham, L. Struble, S. Holstein and G. Borgstahl

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The TELSAM protein polymer significantly improves the speed of crystallization of target proteins

S. Soleimani, S. Sarath Nawarathnage, P. Gajjar, B. Bezzant, M. Longhurst, T. Smith, M. Pedroza Romo, S. Brown, T. Duokov, J. Moody and D. Ramirez

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Mutation to second sphere residue in peptidylglycine α-hydroxylating monooxygenase (PHM) reveals role of hydrogen-bonding network

R. Arias and N. Blackburn

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Structure-guided design of Cryptococcus neoformans protein farnesyltransferase inhibitors with antifungal activity

Y. Wang and L. Beese

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Using (3+1)D space to investigate a modulated superstructure mystery

J. Lovelace and G. Borgstahl

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Classification of tissue variations in X-ray scanning microdiffraction from thin sections of human brain

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

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Adventures in structural chemistry education: techniques for teaching crystallography virtually

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

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Magnetic vortices in a square lattice revealed by local magnetic susceptibilities and neutron diffuse scattering

E. Feng, A. Samarakoon, X. Xu, C. Hu, Y. Liu, A. Tenant, N. Ni, S.-W. Cheong and H. Cao

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Structural analysis of fibrillar polymorphs in AD (Alzheimer disease) brain tissue and pair distribution function of associated fibrils

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

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The ideal crystal for structural biology

E. Snell, D. Monteiro and S. Bowman

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New structural insights into the function of the catalytically active human Taspase1

J. Martin-Garcia, N. Nagaratnam, S. Delker, R. Jernigan, T. Edwards, J. Sneider, D. Thifault, D. Williams, B. Nannenga, M. Stofega, L. Sambucetti, J. J. Hsieh and A. Flint

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High-entropy alloys local structure study by reverse Monte Carlo method

W. Slawinski, M. M. Nygård and M. H. Sørby

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Discovery and investigation of a naturally evolved fractal-like protein complex

F. Sendker, S. Bohn, J. Schuller, G. Hochberg, T. Heimerl and P. Pfister

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The ID29 upgrade project: a new serial crystallography beamline for time-resolved studies at ESRF-EBS

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Development of a large-area fast-readout HPC detector

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La₂O₃-type structure magnetic topological candidates

M. Marshall, W. Xie, H. Cao and A. M. dos Santos

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Elucidating ionic mobility in multivalent spinel oxides

M. Murphy, G. C. B. Alexander, M. Hirmiz, R. D. Bayliss, M. Tucker and J. Cabana

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Towards the structural analysis of an F plasmid protein, TraW

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Developing novel tools to guide the discovery of new cell-permeable on-target anti-infective compounds

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Protein crystallography and PUIs

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Understanding the structure of (1−x)BaZr_0.2Ti_0.8O₃–(x)Ba_0.7Ca_0.3TiO₃ based lead-free piezoelectric materials

A. Manjon Sanz, C. Culbertson and M. Dolgos

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Bispecifics and CAR T cells that target intracellular cancer driver mutations

S. Gabelli, K. Wright, M. Miller, E.H.-C. Hsiue, M. S. Hwang, P. Thirawatananond, P. A. Azurmendi, J. Douglass, T. Aytenfisu, M. Murphy, B. J. Mog, A. H. Pearlman and D. M. Pardoll

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Nano-scale structure and composition of mixed micelles revealed by small-angle neutron scattering (SANS) and molecular dynamics (MD)

P. Alexandridis, M. Tsianou, S. Kancharla, D. Bedrov and D. Dong

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Learning in the lockdown: free online cryo-EM school

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Visualization of biomolecular structures by WAXS and MD

W. He, Y.-L. Chen, S. Kirmizialtin and L. Pollack

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Probing structural dynamics of biomolecules in solution at high resolution via time-resolved small- and wide-angle X-ray scattering

P. Anfinrud, H. S. Cho, F. Schotte and V. Stadnytskyi

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Decoding hidden structural information in solution wide-angle X-ray scattering (WAXS): from ensemble modeling to machine learning

Y.-L. Chen and L. Pollack

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Intramolecular radical formation-induced chemical stability of novel ZW-MOFs

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Time-resolved X-ray scattering studies on the BioCARS beam line at the APS: the nuts and bolts of pushing the limits achievable at a synchrotron facility

P. Anfinrud, F. Schotte, H. S. Cho and V. Stadnytskyi

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Beamline science – the video game: how reinforcement learning and artificial intelligence are changing operations at large-scale user facilities

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Switchable Rashba anisotropy in a layered hybrid organic–inorganic perovskite via hybrid improper ferroelectricity

B. Campbell, F. Wang, H. Gao, C. de Graaf, J. M. Poblet and A. Stroppa

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Probing photoinduced protein function by time-resolved X-ray scattering

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What are the current limits on determination of protonation state using neutron MX?

D. Liebschner, P. Afonine, N. Moriarty and P. Adams

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Structural analysis of polymorphs of small organic molecules by 3D ED/MicroED

H. Xu, M. Lightowler, S. Li, X. Ou, E. Broadhurst, F. Nudelman, S. Parsons, M. Lu and X. Zou

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Mg²⁺ and Mn²⁺ coordinate Cap-0-RNA to position substrates for efficient 2′-O-methyl transfer by SARS-CoV-2 nsp16

M. R. Lemus, G. Minasov, L. Shuvalova, N. L. Inniss, J. S. Brunzelle, C. M. Daczkowski, P. Hoover, A. D. Mesecar and K. J. F. Satchell

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Algebraic analysis of topological domain-interface defects in crystals

J. McKenzie and B. Campbell

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Discrete conformations of an enzyme are discernible via hierarchical clustering of X-ray diffraction intensities derived from multiple crystals

D. Kreitler, J. Jakoncic, H. Bernstein, A. Soares, T. Nguyen, R. Sweet, K. Patel and A. Gulick

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Photoreactivity and polymorphism of cinnamic acid revisited

D. Soldatov, M. Esmaeili, E. Wedde, J. Mandato and C. King

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The APS upgrade offering new opportunities for materials science

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Neutron diffractometer concept(s) for the Second Target Station at the Spallation Neutron Source

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Structural magnetic ordering process and the magnetic excitations in spinel FeMn₂O₄

Q. Zhang, W. Tian, M. Matsuda, A. Christianson, T. Hong, R. Nepal, J. DiTusa, S. Nagler and R. Jin

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High-entropy multication rock salt oxides for lithium ion batteries

C. Bridges, B. Thapaliya, S. Dai and A. Borisevich

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A comprehensive strategy for efficient generation of well diffracting crystals

M. Senda and T. Senda

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Running a non-profit shared core facility

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Data- and diversity-driven development of a Shotgun crystallisation screen using the Protein Data Bank

G. Abrahams and J. Newman

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Solving protein structure using highly realistic diffraction photographs generated from MD trajectory of crystalline lysozyme

Y. Xue, N. Liu and N. Skrynnikov

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Interpretable machine learning of voluminous scattering data

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Crystallography of lithiated and delithiated transition metal phosphates and thiophosphates

T. Diethrich and E. Rodriguez

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In situ grazing-incidence total scattering: new in situ capabilities for pair distribution function analysis of thin films

A.-C. Dippel, O. Gutowski, M. Roelsgaard, B. B. Iversen, M. Sturm and M. von Zimmermann

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Understanding quantum materials under extreme sample environments

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Understanding conformational changes in MCM-family helicases through experimental structures and SVD-based metadata analysis

H. Shin, H. Shin, I. Mir-Sanchis, K. Ghaby and P. Rice

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Determine anisotropic g-tensor of rare earth magnet using polarized neutron powder diffraction

X. Bai, H. Cao, E. Feng, Z. Dun and C. Jiang

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Pushing the boundaries in crystallization screening: making automated user-accessible crystallization work

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

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Materials on the nanoscale: total scattering analysis for nanoparticle chemistry

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Recognition of the Plasmodium spp. circumsporozoite protein by malaria inhibitory antibodies

I. Kucharska, E. Thai, A. Srivastava, J. Rubinstein, R. Pomès and J.-P. Julien

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Solving a structure as a goal versus solving a structure as a tool. Learning crystallography along evolving times

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MnBi₂Te₄·nBi₂Te₃: a happy marriage of magnetism and topology

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Ice in biomolecular crystallography

D. Moreau, H. Atakisi and R. Thorne

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Progress towards developing an experimental platform for high-throughput CryoSAXS

D. Moreau, J. Clinger, M. McLeod and R. Thorne

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Tuning the magnetism and band topology through antisite defects in Sb-doped MnBi₄Te₇

C. Hu, N. Ni, H. Cao and E. Feng

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POLO: a web interface for the rapid identification of crystals

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Solution scattering and high-pressure biology

R. Gillilan, R. Miller, N. Ando, Q. Haung and S. Gruner

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Introduction to 'What can and can't we see?'

J. Richardson and D. Richardson

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SARS-CoV-2 ferritin nanoparticle vaccines elicit broad SARS coronavirus immunogenicity

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Controlling the morphology of lipid bicelles

V. S. Urban, W. Leite, Y. Wu, S. V. Pingali and R. L. Lieberman

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Broken-helix antiferromagnetic order protecting a crystalline axion insulator phase and exotic surface states in EuIn₂As₂

S. Riberolles, T. V. Trevisan, B. Kuthanazhi, T. Heitmann, F. Ye, D. Johnston, S. Bud'ko, D. Ryan, P. Canfield, A. Kreyssig, A. Vishwanath, R. McQueeney and L.-L. Wang

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Approximate lattice similarity

L. Andrews and H. Bernstein

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Redox modulation on chloroplast ATP synthase

P.-L. Chiu, J.-H. Yang, D. Williams, E. Kandiah and P. Fromme

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Tuning of disordered local structure in Prussian Blue analogues

A. Simonov and Y. Kholina

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The first X-ray crystal structures of 5,5,10,10-tetrahalotricyclo[7.1.0.0^4,6]decanes

K. Clinger, E. Reinheimer, J. R. Boone and R. L. King

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Small-angle X-ray scattering of the intrinsic tenase complex bound to a lipid nanodisc provides insight into intermolecular contacts between factors VIIIa and IXa

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Historical notes on early neutron crystallography at the Oak Ridge Research Reactor

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Structural and functional characterization of the glycosyltransferase PglA from Campylobacter concisus

N. Vuksanovic, J. Clasman, H. Bernstein, B. Imperiali and K. Allen

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Structural insight into the evolution of allostery

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Structural investigation of 4,4,8,8-tetrahalotricyclo[5.1.0.0^3,5]octanes

K. Clinger, J. R. Boone, R. L. King and E. Reinheimer

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Crystal structure and structure–property relationship of halide superionic conductors as solid electrolyte for all-solid-state batteries

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MqsA antitoxin degradation is regulated by zinc occupancy and oxidation

M. Vos, B. Piraino, C. LaBreck, N. Rahmani, C. Trebino, M. Schoenle, W. Peti, J. Camberg and R. Page

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SERCAT-BCSB collaboration during SER-CAT/APS upgrade

B.-C. Wang, M. Allaire, J. Rose, J. Chrzas and Z.-Q.A. Fu

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X-ray crystallography at a small Canadian university – a personal perspective

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Magnetic properties in new half-Heusler-type compound

X. Gui, H. Cao and R. Cava

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Understanding selective propane/ethane gas adsorption using neutron diffraction

B. Trump, O. Taheri, S. Telfer and C. Brown

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Structural insight into dual function of Neisserial lactoferrin binding protein B

R. Yadav, S. Govindan, S. Chakravarthy, C. M. Daczkowski, A. D. Mesecar and N. Noinaj

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Small-molecule microcrystal electron diffraction (MicroED) for the pharmaceutical industry – lessons learned from examining over fifty samples

J. Bruhn, G. Scapin, A. Cheng, B. Mercado, D. Waterman, T. Ganesh, S. Dallakyan, B. Read, T. Nieusma, K. Lucier, M. Mayer, N. Chiang and N. Poweleit

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Peptidoglycan binding by a pocket on the accessory NTF2-domain of Pgp2 directs the helical cell shape of Campylobacter jejuni

C.S.-H. Lin, A. Chan, J. Vermeulen, J. Brockerman, A. Soni, M. Tanner, E. Gaynor, L. McIntosh, J.-P. Simorre and M. Murphy

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Novel iridate single crystals grown under high pressure

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Meet the family: structural and kinetic comparisons of representative PEPCKs

S. Barwell, M. McLeod and T. Holyoak

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The high pedagogic value of low-impact publications

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The Integrated Resource for Reproducibility in Molecular Crystallography: experiences of the first five years

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

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Literate programming with CCTBX and PyMOL in Jupyter notebooks

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Singular value decomposition (SVD) of particle movements for motion analysis in cryoEM movies

R. Bromberg, D. Borek and Z. Otwinowski

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Micro-crystal electron diffraction of the peptide Gramicidin

N. Hoefer and D. McComb

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Centers of spatial and time inversion symmetry in magnetoelectric crystalline materials

S. Gnewuch and E. Rodriguez

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Sample preparation technologies for serial synchrotron crystallography and single-particle cryo-EM

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The life and times of the PDB format – looking towards the future with mmCIF

G. Crichlow, C. Lawson, J. Westbrook, S. Burley, S. Abbott, K. Baskaran, J. Berrisford, Z. Feng, Y. Ikegawa, M. Yokochi, J. Y. Young, J. Hoch and G. Kurisu

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NSF's ChemMatCARS Advanced Crystallography Program – a dedicated advanced small-molecule crystallography beamline

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Bicontinuous microemulsion (BμE) as a membrane-mimic to stabilize and enable structural studies of membrane proteins

S. V. Pingali, V. Urban, H. O'Neill and D. Hayes

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Structures of Usutu SAAR-1776 virus: a comparison with known structures of mature flaviviruses

B. Khare, T. Klose, Q. Fang, M. Rossmann and R. Kuhn

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Correlates of successful structure solution in cryo-EM single-particle reconstruction (SPR)

D. Borek, R. Bromberg, T. Emde, Y. Guo, D. Plymire, B. Quade and Z. Otwinowski

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Understanding intermetallic intergrowths and reactivity: chemical pressure-driven epitaxy between domain interfaces

K. Sanders and D. Fredrickson

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Advanced data collection on FMX – the Frontier Microfocusing Macromolecular Crystallography Beamline at the National Synchrotron Light Source II

M. Fuchs, W. Shi, B. Andi, J. Jakoncic, H. Bernstein, S. Myers, J. Aishima, E. Lazo, D. Schneider, R. Sweet, L. Berman, S. McSweeney and D. Kreitler

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Scattering signatures of bond-dependent magnetic interactions

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Role of crystallography in pharmaceutical solid-form development

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Adapting to varying resolutions in ISOLDE

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Plug-and-play polymer microfluidic chips for hydrated room-temperature fixed-target serial crystallography

D. Gilbile, M. Shelby, A. Lyubimov, J. Wierman, D. Monteiro, A. Cohen, S. Russi, M. Coleman, M. Frank and T. Kuhl

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Structural studies on soft-matter self-assembly with small-angle X-ray scattering

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A large-area photon-counting X-ray detector with indirect conversion

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Scanning mapping of biological tissues using scattering contrast

L. Yang, J. Liu, S. Chodankar and S. Antonelli

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Rosalind Franklin, still guiding the development of carbon-based materials

T. Fitzgibbons, A. Roy, S. Venna, D. Reuschle, S. Ge, L. Tang, M. Clark and J. Liu

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High-energy upgrade of the Linac Coherent Light Source

A. Aquila, M. Hunter, A. Batyuk, D. Fritz and M. Liang

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Beam image-shift accelerated data acquisition for near-atomic resolution single-particle cryo-electron tomography

J. Bouvette, M. Borgnia, H.-F. Liu, A. Bartesaghi, R. Schaaper, B. Klemm, A. Sikkema, J. Da Fonseca Rezende E Mello, Y. Zhou, X. Du and R. Huang

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Charge-integrating hybrid pixel-array detectors for X-ray science and electron microscopy

K. Shanks, H. Philipp, M. Tate, S. Gruner, D. Gadkari and J. Thom-Levy

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Metal-halide mediated radical generation and crystallization

M. Roy, A. Balch, J. Fettinger and J. Walton

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A video demonstration of a single-crystal X-ray determination of sugar

A. Beauparlant, Z. Smurzynska and C. Eagle

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Structural analysis of self-assembled block copolymer systems using small-angle neutron and X-ray scattering techniques

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Structure–function studies on cereblon and the implications for novel molecular glue discovery

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Turning up the heat on molecular machines with multi-temperature and temperature-jump X-ray scattering experiments

M. Thompson, A. Wolff, B. Barad, W. N. Vasquez, N. Brown, H. S. Cho, F. Schotte, V. Stadnytskyi, P. Anfinrud and J. Fraser

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Mapping atomic models back into cells – visual proteomics and in situ structure determination

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Interpretation of RNA cryo-EM maps of various resolutions

R. Kretsch, R. Das and W. Chiu

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New developments in time-of-flight neutron detectors at Oak Ridge National Laboratory

R. Riedel, T. Visscher, C. Donahue and J. Torres

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Outcomes from EMDataResource model challenges

C. Lawson, A. Kryshtafovych and W. Chiu

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Molecular packing in double gyroid cubic phases revealed via resonant soft X-ray scattering

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The dynamic interplay between cell membranes and membrane proteins

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Crystallization conditions in the Protein Data Bank

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Polarized resonant soft X-ray scattering measurements in polymer-grafted nanoparticles

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Crystallographic snapshots of TsrM, a cobalamin-dependent radical S-adenosylmethionine methylase

S. Booker, H. Knox, P.Y.-T. Chen, A. Blaszczyk, E. Schwalm, T. Grove and C. Drennan

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Fragments of stories

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Porting crystal structure data to virtual reality using CAD2VR

N. Valdez, M. Rodriguez, J. Krukar, M. Gallegos and J. Harris

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Small-angle neutron scattering for integrative structural modelling of membrane proteins in circularized nanodiscs

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Constraining evolution ⇒ avoiding drug resistance: lessons from viruses

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Rosalind Franklin and her legacy in structural biology; the TMV chapter

G. Stubbs and J. Orgel

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Magnetic behavior of Cu-intercalated MnPSe₃

M. Nawwar, S. Lotfi and V. Doan-Nguyen

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PySeg in Scipion: making easier template-free detection and classification of membrane-bound complexes in cryo-electron tomograms

A. Martinez-Sanchez

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Interrogating macromolecular complex assembly by systematically analyzing the composition of highly heterogeneous structural ensembles

L. Kinman, J. Sun, J. Ortega and J. Davis

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Statistical estimation of spatially resolved heterogeneity from cryo-EM images

P. Doerschuk, Y. Gong, N. Xu and J. Johnson

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Introducing undergraduate students to single-crystal X-ray diffraction through a course-based undergraduate research experience

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Advances in modelling continuous heterogeneity from single-particle cryo-EM data

A. Punjani and D. Fleet

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Advances in heterogeneous reconstruction with cryoDRGN

E. Zhong, B. Berger and J. Davis

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MicroED: conception, practice and future opportunities

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Scipion for tomography: an expansion of the Scipion software framework towards integration, reproducibility and validation in cryo-electron tomography

F. de Isidro Gómez, J. J. de la Morena, P. Conesa, D. Herreros, E. Fernández-Giménez, Y. C. Fonseca, D. Strelak, J. J. Conesa, A. Cuervo, P. Losana, C. O. Sánchez-Sorzano and J. M. Carazo

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A Fab-ulous approach for solving structures of small membrane proteins using cryo-EM

R. Cater and F. Mancia

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XrayView: a teaching aid for X-ray crystallography

G. Phillips and R. Arangarasan

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Trends in macromolecular structure data across 50 years of the PDB

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Structural and dynamic basis for evolutionary bifurcations in enzyme families

C. Jackson, E. Campbell, C. Miton and N. Tokuriki

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Novel solutions to accelerate cryo-EM single-particle analysis sample screening

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Ternary PROTAC structures – necessary and sufficient?

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Discovery and structural characterization of a VHL-mediated molecular glue degrader targeting cysteine dioxygenase

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Microgravity crystallization for improving uniformity and homogeneity of crystals for time-resolved diffusive mixing XFEL experiments

J. Stagno, Y.-T. Lee, J. Chen, J. Ding, P. Yu, O. Yefanov, T. White, A. Barty, R. Sierra, J. Spence, H. Chapman and Y.-X. Wang

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BioMAX, a macromolecular crystallography facility at MAX IV

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Low-background serial crystallography experiments

A. Meents, S. Günther, P. Reinke, V. Hennicke and P. Fischer

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Cryo-FIB milling improves microED data and structures

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Neutron reflectometry of peripheral membrane proteins on biomimetic membranes: capabilities and examples

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Reflections on resolution and revolution – the PDB and me

W. A. Hendrickson

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Ensemble epistasis: thermodynamic origins of non-additivity between mutations

M. Harms, A. Morrison and D. Wonderlick

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RCSB Protein Data Bank: integrated searching and efficient access to macromolecular structure data from the PDB archive

B. Hudson, Y. Rose, J. M. Duarte, R. Lowe, C. Bi, C. Bhikadiya, L. Chen, S. Bittrich, J. Segura, S. Burley, J. Westbrook and A. S. Rose

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Structural investigations into the avian MHC-I like protein YF1*7.1

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Protein synchronization methods and considerations: light activation and rapid mixing

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Protein folding computed from evolutionary information

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Microcrystal electron diffraction for molecular design of functional non-fullerene acceptor structures

M. Seifrid, S. Halaby, M. Martynowycz, Z. Zhu, S. Tretiak, A. Zhugayevych and T. Gonen

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MicroED with a direct electron detector

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

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DIALS data processing for MicroED

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MicroED application for GPCRs: structure of the human adenosine A2A receptor determined from a single nanocrystal in LCP

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Structural characterization of the homeodomain transcription factor Gsx2 bound to DNA

J. Webb, E. Kolb and R. Kovall

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Dynamical refinement: the way to improved fit, accurate structure models and absolute structure from 3D ED data

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A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

A. Soares, T. Nguyen, K. Phan, S. Gabelli and D. Kreitler

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Finding a way out of the labyrinth: degrader-induced ternary complex modelling

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Probing drug–protein interactions with MicroED

L. Clark, L. Andrews, J. Jakoncic, R. Sweet, H. Bernstein and D. Kozakov

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Evolved and evolving allosteric regulation in the biosynthesis of aromatic amino acids

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Crystallographic literacy – American Crystallographic Association

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

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Rapid response to biomedical challenges and threats

W. Minor, M. Grabowski, D. Cooper, I. Shabalin, Z. Dauter, M. Cymborowski, D. Brzezinski and J. M. Macnar

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A simple vapor-diffusion method enables protein crystallization inside the HARE serial crystallography chip

B. Norton-Baker, P. Mehrabi, D. von Stetten, H. Schikora, A. O. Kwok, R. W. Martin, R. J. D. Miller and E. C. Schulz

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Discover: a total scattering diffractometer for materials discovery at the SNS

K. Page, P. Metz, T. Huegle, G. Renich, V. Graves, A. Jones, T. Proffen, R. Ibberson and M. Tucker

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Understanding the structural and functional details of Rv3716c, a hypothetical protein from Mycobacterium tuberculosis

G. Deka, A. Gopalan, H. S. Shavithri, M. R. N. Murthy and A. Raja

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Developments in advanced handling, storage, transport and tracking of cryo-EM samples

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Structural studies of the conjugative entry exclusion protein from the F and R100 plasmids, TraG

N. Bragagnolo and G. Audette

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Insights into benzylisoquinoline alkaloid recognition revealed by the 2.4 Å crystal structure of codeionone reductase

S. Carr, J. Morris, M. Torres, P. Facchini and K. Ng

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The next generation RCSB.org

J. Flatt, J. M. Duarte, C. Bhikadiya, C. Bi, S. Bittrich, Li Chen, S. Dutta, R. Lowe, A. S. Rose, Y. Rose, J. Segura, J. Westbrook and J. Y. Young

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Falcon 4 performance validation by single event analysis

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Transitioning from a crystallographer to a structural biologist: lessons learned

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Rosalind Franklin and DNA

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

J. Hopkins, T. Irving and S. Chakravarthy

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Structural and functional studies on Salmonella typhimurium pyridoxal kinase: the first structural evidence for the formation of a Schiff base with the substrate

G. Deka, J. N. Kalyani, F. B. Jahangir, P. Sabharwal, H. S. Shavithri and M. R. N. Murthy

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Structural basis of inhibition of the NUDIX family ORF141

K. Phan, M. Bessman, J. Rodríguez and S. Gabelli

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Histone H4 acetyllysine coordination by ATAD2 bromodomain

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Operando oxidation and reduction neutron scattering studies on pristine and Pt-coated ceria nanorods

S. Paladugu, P. Metz, J. Liu, Z. Wu and K. Page

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Structural insight into the neosubstrate selectivity of thalidomide metabolite

H. Furihata, S. Yamanaka, T. Honda, N. Shibata, M. Tanokura, T. Sawasaki and T. Miyakawa

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B4 Autocollect: a fully automated data collection and data processing pipeline at the Berkeley Center for Structural Biology

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

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Structural comparison of Faecalibacterium prausnitzii α-glycosidases and sucrase-isomaltase

A. Jewczynko and D. Rose

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Cryo-EM reveals that MuB is an AAA+ regulator of transposition that distorts target DNA

E. Mehrotra, E. Kellogg and A. Tsai

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Novel cocrystallization of apolipoprotein A-I with butyric acid

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A structural investigation into an alpha-mannosidase found in Bacteroides thetaiotaomicron

N. Fraser and D. Rose

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Solid-state photoreactivity of cinnamic acid and crotonic acid compared

M. Esmaeili, B. Paget and D. Soldatov

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Structural analysis of the Toc75 Potra domains from Pisum sativum

K. Srinivasan, N. Noinaj, S. Chakravarthy, S. Erramilli and A. Gonzalez

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Unloxing the assembly and activation mechanism of Cre recombinase using cryo-EM

K. Stachowski and M. Foster

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Modeling and machine learning tools to improve image processing in crystallization screening

M. Lynch and S. Bowman

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The future of co-crystallisation: a new workflow based on AI predictions, the Crystal16 platform and electron diffraction

C. Guguta, D. D. P. W. Stam, A. E. Lanza, G. Santiso-Quinones, G. Steinfeld, D. Ungur, C. Iordache and M. Pop

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The role of BAM in mediating Fusobacterium nucleatum infection and pathogenesis

C. Overly and N. Noinaj

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Crystal structure of an archaeal dihydroorotase

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

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What is a single cryo-EM image worth? A survey of high-resolution cryo-EM model system datasets

V. Truong, T. Chen and E. Kellogg

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Two riboswitches with identical binding pockets and disparate RNA folds show different tolerances to equivalent mutations

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

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Structural insights into the mechanisms of substrate recognition and catalysis for the N-methyltransferases involved in benzylisoquinoline alkaloid metabolism

D. Lang, J. Morris, P. Facchini and K. Ng

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Structural biology response to biomedical threats

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PDB-101 video challenge: creating a winning entry

E. Cartagena and M. Voigt

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AutoMicroED: a semi-automated MicroED processing pipeline

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A compact liquid-sample automatic handling system for remote BioSAXS operation

X. Zuo, C. Kurtz and B. Lee

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Structure and function of the respiratory syncytial virus polymerase

B. Liang and D. Cao

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Understanding the short-range magnetic correlations in MnTe through magnetic pair distribution function analysis

J. Christensen and B. Frandsen

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A zwitterionic metal–organic framework for the capture and release of iodine

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Using data mining to identify variations within the proteases of Coronaviridae

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

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Biochemical analysis and review of the active site evolution of SARS-CoV-2 and other coronaviruses

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Bioinformatics and 3D structural analysis of the coronavirus main protease active site

A. W. Wu, M. Bacorn, M.-A. Balogun, C. Olivas, C. Zardecki, S. Khare, S. Burley and J. Lubin

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Hybrid pixel detection and software automation streamlining electron diffraction experiments

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Understanding the active site of the SARS-CoV-2 papain-like protease (PLPro)

M.-A. Balogun, A. W. Wu, M. Bacorn, C. Olivas, C. Zardecki, J. Lubin, S. Khare and S. Burley

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On the completeness of three-dimensional electron diffraction data for structural analysis of metal–organic frameworks

M. Ge and X. Zou

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Improving data quality for 3D electron diffraction (3DED) by Gatan image filter

T. Yang, H. Xu and X. Zou

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Electron cryo-microscopy at 100 and 200 kV: from screening to structures

D. Karia and A. Koh

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Structure of RNA-dependent RNA Polymerase 2 (RDR2) and its implications for double-stranded RNA synthesis in gene silencing

Y. Takagi and A. Fukudome

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The electron diffractometer: a dedicated user-friendly device for electron crystallography experiments

G. Santiso-Quinones, A. E. Lanza, L. Piazza, E. Hovestreydt, C. Hoermann and C. Schulze-Briese

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Design and characterization of rare earth metal-based zwitterionic metal–organic frameworks

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Pressure-induced reentrance of ferroelectricity in a molecular magnet

Y. Wu and L. Ding

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Extraordinary structures of orphan methyltransferases with their substrate DNA

J. Horton and C. Wookcock

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Synergy-ED: a new electron diffractometer for microED

J. Ferrara and F. White

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A glimpse at the Balch–Olmstead fullerene legacy

M. Roy and A. Balch

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Zirconium hydroxide: towards facile room-temperature synthesis of Zr-based metal–organic frameworks

Y. Li, C. Chen, B. Fan and Z. Tang

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Growing protein crystals under different conditions

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Advances

Recently published Advances articles are given below.

Experimental observation of carousel-like phason flips in the decagonal quasicrystal Al₆₀Cr₂₀Fe₁₀Si₁₀ Z. He, J.-L. Maurice, H. Ma, Y. Wang, H. Li, T. Zhang, X. Ma & W. Steurer (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321007518.

Multiwavelength anomalous X-ray diffraction for combined imaging of atomic displacement and strain A. G. Shabalin & O. G. Shpyrko (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321004976.

From crystal color symmetry to quantum spacetime M. Bojowald & A. Saxena (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321005234.

Relativistic spacetime crystals V. Gopalan (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321003259.

Special issues

Debye scattering equation

Mathematical crystallography

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