High pressure crystallography unlimited

Leonid Dubrovinsky

Bayreuth University, Bayreuth, Germany

External Resource:

Protein hydrogen bond parameters as a new validation tool

Pavel Afonine¹, Oleg Sobolev¹, Nigel Moriarty¹, Yanting Xu^1,2, Thomas Terwilliger^3,4, Paul Adams^1,5

¹Lawrence Berkeley National Laboratory, Berkeley, United States of America; ²International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, People's Republic of China; ³Bioscience Division, Los Alamos National Laboratory, Mail Stop M888, Los Alamos, NM 87545, USA; ⁴New Mexico Consortium, Los Alamos, NM 87544, USA; ⁵Department of Bioengineering, University of California Berkeley, Berkeley, CA 94720, USA

Integrative modeling to characterize structure and dynamics of biomolecules

Florence Tama

Nagoya University & RIKEN, Nagoya, Japan

Community recommendations on validating cryo-EM models and data

Gerard Kleywegt

EMBL EBI, Cambridge, United Kingdom

Cryo-EM Validation Metrics in EMDA

Rangana Warshamanage, Keitaro Yamashita, Garib N. Murshudov

MRC Laboratory of Molecular Biology, Francis Crick Avenue, Cambridge, Biomedical Campus, Cambridge, CB2 0QH, UK

FSC-Q: A method for quality analysis of cryoEM-derived models

Erney Ramírez-Aportela, David Maluenda, Yunior C. Fonseca, Pablo Conesa, Roberto Marabini, Carlos Oscar S. Sorzano, Jose M. Carazo

CNB-CSIC, Madrid, Spain

Outcomes from EMDataResource model challenges

Catherine Lawson¹, Andriy Kryshstafovych², Wah Chiu³

¹Rutgers University, NJ, USA; ²University of California Davis, CA, USA; ³Stanford University/SLAC, Stanford, CA, USA

Quantifiying resolvability of atomic features in cryo-EM maps using Q-scores

Greg Pintilie¹, Michael Schmid², Wah Chiu³

¹Stanford University; ²Stanford University, SLAC National Accelerator Laboratory; ³Stanford University, SLAC National Accelerator Laboratory

Introduction to session

Begoña Heras, Anton V. Zavialov

Understanding viral host interactions that modulate nuclear transport and innate immunity

S. Tsimbalyuk¹, K.M. Smith¹, M.R. Edwards², J. Batra², T.P. Soares da Costa³, D. Aragao⁴, C.F. Basler², J.K. Forwood¹

¹School of Biomedical Sciences, Charles Sturt University, Wagga Wagga, NSW, Australia; ²Center for Microbial Pathogenesis, Institute for Biomedical Sciences, Georgia State University, Atlanta, USA; ³Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, Australia; ⁴Australian Synchrotron, Australian Nuclear Science and Technology Organisation, 800 Blackburn Road, Clayton, VIC, Australia

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Novel targets in old rouges: Integrative structural biology approach for discovery of natural product inhibitors

Vibha Gupta, Monika Antil, Sunita Gupta, Deepali Verma, Juhi Mathur

Jaypee Institute of Information Technology, A-10, Sector-62, Noida, U.P., India

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The structure of the ABC transporter PsaBC shows that bacterial manganese import is achieved by unique architectural features that are conserved across the kingdoms of life.

Stephanie L. Neville¹, Jennie Sjöhamn², Jacinta A. Watts¹, Hugo MacDermott-Opeskin³, Stephen J. Fairweather³, Katherine Ganio¹, Alex Carey Hulyer¹, Andrew J. Hayes¹, Aaron P. McGrath¹, Tess. R. Malcolm¹, Mark R. Davies¹, Norimichi Nomura⁴, Iwata So⁴, Megan L. O’Mara³, Christopher A. McDevitt¹, Megan J. Maher¹

¹The University of Melbourne, Parkville, Australia; ²University of Gothenburg, Gothenburg, Sweden.; ³Australian National University, Canberra, Australia; ⁴Kyoto University, Kyoto, Japan

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Uncovering the structures and mechanisms for the largest group of bacterial surface virulence factors.

Jason Paxman¹, Julieanne Vo¹, Gabriella Martínez Ortiz¹, Makrina Totsika², Alvin Lo³, Lilian Hor¹, Santosh Panjikar⁴, Mark Schembri³, Begoña Heras¹

¹Department of Biochemistry and Genetics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; ²Institute of Health and Biomedical Innovation, School of Biomedical Sciences, Queensland University of Technology, Herston, Queensland, Australia; ³Australian Infectious Diseases Research Centre, School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; ⁴Macromolecular Crystallography, Australian Synchrotron, Clayton, Victoria, Australia

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Inhibiting, stabilising and probing the function of the Retromer endosomal trafficking complex through the novel macrocyclic peptides

Kai-En Chen¹, Qian Guo¹, Timothy A. Hill¹, Yi Cui², Amy K. Kendall³, Natalya Leneva⁴, Zhe Yang², David P. Fairlie¹, Hiroaki Suga⁵, Lauren P. Jackson³, Rohan D. Teasdale², Toby Passioura⁶, Brett M. Collins¹

¹The University of Queensland, Institute for Molecular Bioscience, St. Lucia, Queensland, 4072, Australia; ²The University of Queensland, School of Biomedical Sciences, St Lucia, Queensland, 4072, Australia; ³Department of Biological Sciences, Center for Structural Biology, Vanderbilt University, Nashville, TN 37232, USA; ⁴Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK; ⁵Department of Chemistry, Graduate School of Science, the University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-0033, Japan; ⁶Sydney Analytical, the University of Sydney, Camperdown, New South Wales 2050, Australia

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Structural and mechanistic studies on carbapenem-hydrolysing class D serine β-lactamases leading to improved inhibitor design

Clyde Smith¹, Nichole Stewart², Marta Toth², Sergei Vakulenko²

¹Stanford Synchrotron Radiation Lightsource, Stanford University, Menlo Park, California, USA; ²Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, USA

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The Coronavirus Structural Task Force

Andrea Thorn

Universität Hamburg, Germany

External Resource:

Crystalline Sponge Method: Recent Updates and Applications

Makoto Fujita

The University of Tokyo, School of Engineering, Tokyo, Japan

External Resource:

Introduction to session

Santosh Panjikar, Melanie Vollmar

Online Crystallography: Automated, Remote Controlled Protein-to-Structure Pipelines for Drug Design

Jose Antonio Marquez

European Molecular Biology Laboratory, Grenoble, France

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Automated data collection at the Swiss Light Source macromolecular crystallography beamlines

Katherine Evelyn McAuley, Chia-Ying Huang, Jakub Kaminski, Nathalie Anna Meier, Ezequiel Panepucci, May Elizabeth Sharpe, Kate Mary Louise Smith, Laura Franceline Sin Ae Vera, Justyna Aleksandra Wojdyla

Paul Scherrer Institut, Villigen, Switzerland

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Fully automated data collection and remote access in macromolecular crystallography beamlines at the Photon Factory, Japan

Yusuke Yamada^1,2, Akira Shinoda¹, Naohiro Matsugaki^1,2, Masahide Hikita^1,2, Masahiko Hiraki^2,3, Toshiya Senda^1,2

¹Structural Biology Research Center, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan; ²School of High Energy Accelerator Science, The Graduate University for Advanced Studies, 1-1 Oho, Tsukuba, Ibaraki, Japan; ³Mechanical Engineering Center, Applied Research Laboratory, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki, Japan

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Millisecond Time-Resolved Crystallography using Film Mixing and Plunge Cooling

Matthew Jordan McLeod¹, Jonathan Clinger¹, David Moreau¹, Todd Holyoak², Robert Thorne¹

¹Cornell University, Ithaca NY, United States of America; ²University of Waterloo, Waterloo ON, Canada

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Automated ML-based sample centering for macromolecular X-ray crystallography with MXAimbot

Isak Lindhé, Zdenek Matej, Gustavo Lima, Jie Nan, Mikel Egurian, Ana Gonzales, Elmir Jagudin, Oskar Aurelius, Jonathan Schurmann, Jörn Janneck

MAX IV Laboratory, Lund, Sweden

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xia2.multiplex: a multi-crystal data analysis pipeline

Richard James Gildea, James Beilsten-Edmands, Danny Axford, Sam Horrell, Robin Leslie Owen, Graeme Winter

Diamond Light Source Ltd, Oxfordshire, United Kingdom

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Introduction to session

Sarah Bowman, Lu Zhang, Gianluca Santoni

Millisecond Functional Dynamics of RNA Polymerases Elucidated by Markov State Models

Xuhui Huang

The Hong Kong University of Science and Technology, Kowloon, Hong Kong S.A.R. (China)

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Co-crystallization of hepatitis C virus NS3/4A inhibitors and SARS-CoV-2 main protease using high density acoustic droplet ejection (ADE)

Babak Andi^1,3, Dale F. Kreitler¹, Desigan Kumaran^2,3, Alexei S. Soares¹, Jantana Keereetaweep², Jean Jakoncic¹, Wuxian Shi¹, Martin R. Fuchs¹, John Shanklin², Sean McSweeney^1,2,3

¹Center for BioMolecular Structure, NSLS-II, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; ²Biology Department, Brookhaven National Laboratory, Upton, NY 11973-5000, United States; ³National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States

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Structural basis of mRNA cap modification by SARS-CoV-2: Role of metal ions and implications for COVID-19 severity by emerging variants

Thiruselvam Viswanathan¹, Anurag Misra¹, Shailee Arya¹, Siu-Hong Chan², Shan Qi¹, Nan Dai², Luis Martinez-Sobrido³, Yogesh Gupta¹

¹University of Texas Health at San Antonio, San Antonio, USA; ²New England Biolabs, Ipswich, USA; ³Texas Biomedical Research Institute, San Antonio, USA

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Crystallographic fragment screening of SARS-CoV-2 drug discovery targets

Daren Fearon^1,2, Alice Douangamath^1,2, Ailsa Powell^1,2, Alex Dias^1,2, Anthony Aimon^1,2, Jose Brandao-Neto^1,2, Louise Dunnett^1,2, Rachael Skyner^1,2, Tyler Gorrie-Stone^1,2, Warren Thompson^1,2, Frank von Delft^1,2,3,4

¹Diamond Light Source Ltd, Didcot, United Kingdom; ²Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, OX11 0FA, UK; ³Centre for Medicines Discovery, University of Oxford, Old Road Campus, Roosevelt Drive, Headington, OX3 7DQ, UK; ⁴Department of Biochemistry, University of Johannesburg, Auckland Park, 2006, South Africa

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A structure-guided, taxonomic-based approach to the design of broad-spectrum coronavirus protease inhibitors

Andrew D Mesecar, Sarah E St. John, Emma K Lendy, Brandon J Anson, Mackenzie E Chapman, Arun K Ghosh

Purdue University, W Lafayette, United States of America

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Structure of SARS-CoV-2 papain-like protease PLpro reveals a framework for antiviral inhibitor design

Vasundara Srinivasan¹, Nadine Werner¹, Sven Falke¹, Hevilla Brognaro¹, Sebastian Guenther², Patrick Reinke², Atia-tul- Wahab³, Iqbal Choudhary³, Alke Meents², Christian Betzel^1,4

¹Universität Hamburg, Department of Chemistry, Institute of Biochemistry and Molecular Biology and Laboratory for Structural Biology of Infection and Inflammation, c/o DESY, 22607 Hamburg, Germany.; ²Center for Free-Electron Laser Science, DESY, Notkestrasse 85, 22607 Hamburg, Germany.; ³Dr. Panjwani Center for Molecular Medicine and Drug Research International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, Karachi-75270, Pakistan.; ⁴Hamburg Centre for Ultrafast Imaging (CUI), Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany.

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Hybrid structural methods to probe atomic features of the Type III Secretion Injectisome of Pathogenic Bacteria

Natalie Strynadka

UBC, Vancouver, Canada

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Time-resolved macromolecular crystallography: no longer a niche pursuit?

Arwen R Pearson

University of Hamburg, Hamburg, Germany

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Introduction to session

Jan Pieter Abrahams, Jiří Nováček

Structural basis of SARS-CoV-2 translational shutdown and programmed ribosomal frameshifting

Nenad Ban

ETH Zurich, Zurich, Switzerland

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Home source for cryo-EM

Dimple Karia¹, Adrian Koh¹, Zuzana Hlavenkova², Milos Malinsky², Vojtech Dolezal², Alevtyna Yakushevska¹, Lingbo Yu¹, Abhay Kotecha¹

¹Thermo Fisher Scientific, Materials and Structural Analysis Division, Achtseweg Noord, Eindhoven, Netherlands; ²Thermo Fisher Scientific Brno s.r.o, Materials & Structural Analysis, Brno, Czech Republic

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High-resolution structures of immature and chimeric flaviviruses reveal key features redefining viral architecture and maturation

Joshua Hardy¹, Natalee Newton², Naphak Modhiran², Connor Scott², Hari Venugopal¹, Laura Vet², Paul Young², Roy Hall², Jody Hobson-Peters², Daniel Watterson², Fasseli Coulibaly¹

¹Monash University, Clayton, VIC, Australia; ²The University of Queensland, Brisbane, QLD, Australia

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Receptor induced rearrangements of capsid and genome prime rhinovirus 14 for activation and uncoating

Dominik Hrebík, Tibor Füzik, Mária Gondová, Lenka Šmerdová, Athanassios Adamopoulos, Ondrej Šedo, Zbyněk Zdráhal, Pavel Plevka

CEITEC MU, Brno, Czech Republic

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M. tuberculosis enolase: Crystal and Cryo-EM structures provide insights into 2-phosphoglycerate binding and catalysis

Mohammed Ahmad¹, Bhavya Jha¹, Sucharita Bose², Satish Tiwari¹, Abhisek Dwivedy¹, Richard Mariadasse³, Ravikant Pal¹, Tanya Parish⁴, J jayekanthan³, Vinothkumar kutti Ragunath², Bichitra Kumar Biswal¹

¹National Institute of Immunology, New Delhi, India; ²National Centre for Biological Sciences, Bangalore 560065, India; ³Alagappa University ,Karaikudi, Tamil Nadu 630003, India; ⁴Infectious Disease Research Institute, 1616 Eastlake Avenue E, Suite 400, Seattle,WA98102, United States

Electron density, and its interplay with the energy and properties of molecules and solids

Julia Contreras-García

Sorbonne Université-CNRS, Paris, France

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Introduction to session

Lars Redecke, Fasseli Coulibaly

Concurrent crystallization of multiple proteins in a single cell without interfering each other’s phase separation events

Haruki Hasegawa

Amgen Inc, South San Francisco, United States of America

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Microfluidic Tools Reducing Sample Amount in Serial Crystallography with XFELs

Alexandra Ros

Arizona State University, Tempe, United States of America

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MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

Max T. B. Clabbers^2,4, Susannah Holmes¹, Timothy W. Muusse³, Parimala Vajjhala³, Sara J. Thygesen³, Alpeshkumar K. Malde⁵, Dominic J. B. Hunter^3,6,7, Tristan I. Croll⁸, Leonie Flueckiger¹, Jeffrey D. Nanson³, Md. Habibur Rahaman³, Andrew Aquila⁹, Mark S. Hunter⁹, Mengning Liang⁹, Chun Hong Yoon⁹, Jingjing Zhao², Nadia A. Zatsepin¹, Brian Abbey¹, Emma Sierecki⁶, Yann Gambin⁶, Katryn J. Stacey³, Connie Darmanin¹, Bostjan Kobe^3,7,10, Hongyi Xu², Thomas Ve⁵

¹Australian Research Council Centre of Excellence in Advanced Molecular Imaging, Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, Victoria, Australia; ²Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden; ³School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland, Australia; ⁴Department of Biological Chemistry, University of California Los Angeles, Los Angeles, California, USA; ⁵Institute for Glycomics, Griffith University, Southport, Queensland, Australia.; ⁶EMBL Australia Node in Single Molecule Science, University of New South Wales, Kensington, New South Wales, Australia; ⁷Institute for Molecular Bioscience, The University of Queensland, Brisbane, Queensland, Australia; ⁸Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.; ⁹Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California, USA.; ¹⁰Australian Infectious Diseases Research Centre, The University of Queensland, Brisbane, Queensland, Australia.

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The crystallomics pipeline, a shotgun approach on native proteomes to (re)discover the unsuspected

Sylvain Engilberge^1,2, Olivier Lemaire³, Marie-Caroline Mueller³, Filip Leonarski³, Chia-Ying Huang¹, Takashi Tomizaki¹, Naohiro Matsugaki⁵, Antoine Royant⁴, Vincent Olieric¹, Meitian Wang¹, Tristan Wagner³

¹Swiss Light Source, Paul Scherrer Institut, Forschungsstrasse 111, Villigen-PSI, 5232, Switzerland; ²European Synchrotron Radiation Facility, 38043 Grenoble, France; ³Max-Planck-Institut für Marine Mikrobiologie, Celsiusstraße 1, 28359, Bremen, Germany; ⁴Structural Biology Research Center, Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization, Tsukuba, 305-0801, Japan.; ⁵Institut de Biologie Structurale (IBS), Universite ́ Grenoble Alpes, CEA, CNRS, 71 avenue des Martyrs, Grenoble Cedex 9, 38044, France

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Protein crystallization assisted by the crystallophore.

Eric Girard¹, Zaynab Alsalman¹, Adeline Robin¹, Sylvain Engilberge¹, Amandine Roux², François Riobé², Olivier Maury²

¹Institut de Biologie Structurale, Grenoble, France; ²Ecole Normale Supérieure, Lyon, France

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Protein crystallisation in agarose gel, a cheap and versatile technique

Jose A. Gavira¹, Fiora Artusio², Albert Castellví³, Roberto Pisano²

¹CSIC, Granada, Spain; ²Politecnico di Torino, Torino, Italy; ³Structural Biology, Molecular Biology Institute of Barcelona, Barcelona, Spain

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Introduction to session

Charlotte Uetrecht, Sheena McGowan

Using Ancestral Sequence Reconstruction to Create Robust, Highly Expressed Proteins for Crystallography

Elizabeth M.J. Gillam¹, Raine E.S. Thomson¹, Stephlina A. D'Cunha¹, Kurt L. Harris¹, Gabriel Foley¹, Mikael Boden¹, Aaron G. Bart², Emily E. Scott²

¹The University of Queensland, Brisbane, Australia; ²University of Michigan, Ann Arbor, MI, Unites States

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Protein cage directed nanoparticle superlattices

Mauri Kostiainen

Aalto University, Espoo, Finland

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The bright-side and the dark-side of computational protein stabilization

Martin Marek^1,2, Klara Markova¹, Antonin Kunka^1,2, Klaudia Chmelova¹, Martin Havlasek¹, Petra Babkova^1,2, Sérgio Marques^1,2, Michal Vasina^1,2, Joan Iglesias-Planas¹, Radka Chaloupkova^1,2, David Bednar^1,2, Zbynek Prokop^1,2, Jiri Damborsky^1,2

¹Masaryk University, Brno, Czech Republic; ²International Clinical Research Center, St. Anne’s University Hospital Brno, Czech Republic

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Enzyme engineering by random mutagenesis: structural and functional studies of modified plant-type L-asparaginase (EcAIII)

Joanna Loch¹, Agnieszka Klonecka¹, Kinga Kądziołka¹, Piotr Bonarek², Jakub Barciszewski³, Krzysztof Lewiński¹, Mariusz Jaskolski^3,4

¹Jagiellonian University, Faculty of Chemistry, Krakow, Poland; ²Jagiellonian University, Faculty of Biochemistry, Biophysics and Biotechnology, Krakow, Poland; ³Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; ⁴Faculty of Chemistry, A. Mickiewicz University, Poznan, Poland

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Computational design of symmetric eight and nine-bladed β-propellers

Bram Mylemans, Arnout RD Voet

KU Leuven, Heverlee, Belgium

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Structural evidence for the bleaching caused by oxygen in rsCherry

Thi Yen Hang Bui¹, Benjamien Moeyaert¹, Ludovic Pecqueur², Bindu Srinivasu³, Anastassios Economou³, Marc Fontecave², Peter Dedecker¹, Luc Van Meervelt¹

¹Biochemistry, Molecular and Structural Biology; Department of Chemistry, KU Leuven, Belgium; ²Chemistry of Biological Processes, Collège de France, Paris, France; ³Laboratory of Molecular Bacteriology, Rega Institute, KU Leuven, Belgium

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How limitless antibodies are generated by V(D)J recombination

Wei Yang¹, Xuemin Chen¹, Min-sung Kim², Martin Gellert¹

¹National Institutes of Health, USA, Bethesda, United States of America; ²Pohang University, South Korea

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Regulation of gene expression by transcription factors and RNA-binding proteins

Udo Heinemann

Max Delbrück Center for Molecular Medicine, Berlin, Germany

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Introduction to session

Christian Jelsch, Alexander Wlodawer

Experimental studies of the details of electron density distribution in a Z-DNA hexamer: new insights, new problems

Maciej Kubicki¹, Krzysztof Brzezinski², Benoit Guillot³, Mariusz Jaskolski^1,2, Zbigniew Dauter⁴

¹Faculty of Chemistry, Adam Mickiewicz University in Pozna, Poznan, Poland; ²Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan, Poland; ³Laboratoire de Cristallographie, Institut Jean Barriol, Université de Lorraine, Nancy, Franc; ⁴Macromolecular Crystallography Laboratory, National Cancer Institute, Argonne National Laboratory, Argonne, USA

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Moving quantum crystallography from sub-atomic XRD to near-atomic 3D ED

Paulina Maria Dominiak, Michał Leszek Chodkiewicz, Barbara Gruza, Kunal Kumar Jha, Marta Kulik, Paulina Rybicka, Aleksandra Sypko

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warszawa, Poland

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Principles of the mechanism of interfacial activation of a lipase: open and closed states and lipid – enzyme interactions in the limbus region of Candida antarctica Lipase B

Michele Cianci

Università Politecnica Delle Marche, Ancona, Italy

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Investigating the redox cycle of tryparedoxin at ultra-high resolution

Martin Streit, Hermann Schindelin

University of Wuerzburg, Wuerzburg, Germany

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Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors

Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Warsaw, Poland

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Introduction to session

Marie Colmont, Sergei Krivovichev

Tellurides with monovalent Ga and In – from chains to networks

Tobias Lindemann¹, Anna Isaeva², Oliver Oeckler¹

¹Leipzig University, Leipzig, Germany; ²University of Amsterdam, Amsterdam, Netherlands

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Elucidation and quantification of the factors underlying bond-length variation in inorganic solids for the design of non-oxide materials with superior functional properties

Olivier C. Gagné¹, Frank C. Hawthorne², Robert M. Hazen¹

¹Geophysical Laboratory, Carnegie Institution for Science, 5251 Broad Branch Rd. NW, Washington D.C., 20015 USA; ²Department of Geological Sciences, University of Manitoba, 125 Dysart Rd, Winnipeg, MB, Canada

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Synthesis and investigation of the 4H and newly discovered 6H perovskite polymorphs of BaRhO₃ between 7 – 22 GPa.

Sean Dusan Injac¹, Yuanhui Xu^1,2, Fabio Denis Romero^1,3, Yuichi Shimakawa¹

¹Institute for Chemical Research, Kyoto University, Kyoto, Japan; ²Key Laboratory of Applied Chemistry, School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao, P.R. China; ³Hakubi Center for Advanced Research, Kyoto University, Kyoto, Japan

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Enhancing the Chemical Flexibility of Hybrid Perovskites by Introducing Divalent Ligands

Paul J. Saines¹, Lydia G. Burley¹, James Beecham-Lonsdale¹, Anant Kumar Srivastava^1,2, Ines E. Collings³

¹School of Physical Sciences, University of Kent, Canterbury, Kent, United Kingdom; ²Department of Materials Engineering, Indian Institute of Science (IISc), Bangalore, Karnataka, India; ³Centre for X-ray Analytics, Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland

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Temperature dependent structural studies of incommensurately modulated Rb₂ZnCl₄

Surya Rohith Kotla¹, Achim Mathias Schaller¹, Toms Rekis¹, Sitaram Ramakrishnan¹, Jin-Ke Bao¹, Leila Noohinejad², Sander Van Smaalen¹, Geoffroy de Laitre³, Marc de Boissieu³

¹Laboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, Germany; ²DESY, Notkestrasse 85, 22607 Hamburg, Germany; ³Univ. Grenoble Alpes, CNRS, Grenoble INP, BP 75, 38402 Saint Martin d'Hères Cedex, France

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A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process

Gabriela D Noske¹, Aline Minali Nakamura¹, Victor O Gawriljuk¹, Rafaela S Fernandes¹, Gustavo M A Lima², Higor V D Rosa¹, Humberto D Pereira¹, Ana C M Zeri³, Andrey F Z Nascimento³, Marjorie C L C Freire¹, Glaucius Oliva¹, Andre S Godoy¹

¹Institute of Physics of Sao Carlos, University of Sao Paulo, Brazil; ²BioMAX, MAX IV Laboratory, Lund, Sweden; ³Brazilian Synchrotron Light Laboratory (LNLS), Campinas, Brazil

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Structure guided inhibitor discovery targeting a membrane receptor involved in atherosclerosis

Arockiasamy Arulandu¹, Akanksha Tomar¹, Azeem Khan¹, Sibasis Sahoo¹, Muthu Sankar Aathi¹, Shobhan Kuila¹, Anmol Chandele¹, Jawahar L Mehta², Kottayil I Varughese³

¹International Centre for Genetic Engineering and Biotechnology, New Delhi, India; ²University of Arkansas for Medical Sciences and the Central Arkansas Veterans Healthcare System, Little Rock, Arkansas, United States; ³University of Arkansas for Medical Sciences, Little Rock, Arkansas, United States.

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Introduction to session

Susan Kay Buchanan, Michael Parker

Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization

Isabel Moraes¹, Peter J. Judge², Juan F. Bada Juarez², Danny Axford³, Tristan Kwan¹, Anthony Watts²

¹National Physical Laboratory, Teddington, TW11 0LW, UK; ²Biochemistry Department, University of Oxford, South Parks Road, Oxford, OX1 3QU, UK; ³Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK

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An ER translocon for multi-pass membrane protein biogenesis

Philip T McGilvray¹, S Andrei Anghel¹, Arunkumar Sundaram¹, Frank Zhong¹, Michael J Trnka², James R Fuller¹, Hong Hu¹, Alma L Burlingame², Robert J Keenan¹

¹University of Chicago, Chicago, United States of America; ²University of California, San Francisco, United States of America

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To eat or not to eat: Cryo-EM structure of melanocortin receptor 4 reveals mechanism of a “hunger switch” initiating satiety signaling.

Oksana Degtjarik¹, Hadar Israeli^1,2, Li F. Chan³, Danny Ben-Zvi², Masha Y. Niv⁴, Peter J. McCormick³, Moran Shalev-Benami¹

¹Department of Chemical and Structural Biology, Weizmann Institute of Science, Rehovot, Israel; ²Department of Developmental Biology and Cancer Research, The Hebrew University-Hadassah Medical School, Jerusalem, Israel; ³Centre for Endocrinology, William Harvey Research Institute, Barts and the London School of Medicine, Queen Mary, University of London, Charterhouse Square, London, UK; ⁴Faculty of Agriculture, The Hebrew University, Israel

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Unravelling the molecular architecture of the Commander assembly

Michael David Healy¹, Joanna Sacharz², Tristan Croll³, David A Stroud², Brett M Collins¹

¹The University of Queensland, Brisbane, Australia; ²University of Melbourne, Melbourne, Australia; ³Cambridge Institute fo Medical Research, Cambridge, United Kingdom

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Two-component pore formation by the novel CDCL proteins ALY short and ALY long from Elizabethkingia anophelis

Bronte A Johnstone¹, Sara L Lawrence², Michelle P Christie¹, Rodney K Tweten³, Craig J Morton¹, Michael W Parker^1,2

¹Department of Biochemistry and Molecular Biology, Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville, VIC, 3010, Australia; ²ACRF Rational Drug Discovery Centre, St. Vincent’s Institute of Medical Research, Fitzroy, VIC 3065, Australia
; ³Department of Microbiology and Immunology, University of Oklahoma, Health Sciences Center, Oklahoma City, OK 73104, USA

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Mechanistic insights into the synergistic activation ofthe RXR–PXR heterodimer by endocrinedisruptor mixtures

Vanessa Delfosse¹, Tiphaine Huet¹, Deborah Harrus¹, Meritxell Granell¹, Maxime Bourguet², Caroline Gardia-Parège³, Barbara Chiavarina³, Marina Grimaldi³, Sébastien Le Mével⁴, Pauline Blanc¹, David Huang¹, Jakub Gruszczyk¹, Barbara Demeneix⁴, Sarah Cianférani², Jean-Baptiste Fini⁴, Patrick Balaguer³, William Bourguet¹

¹Center for Structural Biology, Montpellier, France; ²Laboratoire de Spectrométrie de Masse Bioorganique, Strasbourg, France; ³Institut de Recherche en Cancérologie, Montpellier, France; ⁴Muséum National d'Histoire Naturelle, Paris, France

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Introduction to session

Stephen Neidle, Charles Bond

Non-canonical DNA structures and their interactions with small molecule ligands

Liliya A. Yatsunyk, Dana Beseiso, Sawyer McCarthy, Erin Chen, Elizabeth Gallagher, Joanne Miao

Swarthmore College, 500 College Ave, Swarthmore, PA, United States of America

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Structural properties of Alien DNA, an alternative genetic system

Millie M. Georgiadis¹, Shuichi Hoshika², Steven Benner²

¹Indiana University School of Medicine, Indianapolis, Indiana, United States of America; ²Foundation for Applied Molecular Evolution, Alachua, Florida, United States of America

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APE1 Exonuclease Distinguishes Various DNA Substrates by an Induced Space-Filling Mechanism.

Tung-Chang Liu², Chun-Ting Lin¹, Kai-Cheng Chang¹, Kai-Wei Guo², Shuying Wang³, Jhih-Wei Chu⁴, Yu-Yuan Hsiao²

¹Department of Biological Science and Technology, National Yang Ming Chiao Tung University, Hsinchu 30068, Taiwan; ²Institute of Molecular Medicine and Bioengineering, National Chiao Tung University, Hsinchu 30068, Taiwan; ³Department of Microbiology and Immunology, College of Medicine, National Cheng Kung University, Tainan, Taiwan; ⁴Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Hsinchu, 30068, Taiwan

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Structural characterization of clinically reported missense mutations identified in BRCA1

Neha Mishra, Suchita Dubey, Ashok K Varma

Tata Memorial Centre Advanced Centre for Treatment, Research and Education in Cancer, Mumbai, India

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

Jason R. Stagno¹, Saminathan Ramakrishnan¹, William F. Heinz², Valentin Magidson², Xiaobing Zuo³, Yun-Xing Wang¹

¹Center for Structural Biology, Centre for Cancer Research, National Cancer Institute, Frederick, MD-21702, USA.; ²Optical Microscopy and Analysis Laboratory, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA.; ³X-ray Science Division, Argonne National Laboratory, Lemont, IL 60439, USA

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Molecular mechanism of self-antigen recognition by the ligand binding domain of B cell inhibitory co-receptor CD72

Nobutaka Numoto¹, Kunio Hirata², Chizuru Akatsu³, Takeshi Tsubata³, Nobutoshi Ito¹

¹Department of Structural Biology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan; ²RIKEN SPring-8 Center, Hyogo, Japan; ³Department of Immunology, Medical Research Institute, Tokyo Medical and Dental University, Tokyo, Japan

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Overview of Global Neutron Sources, Instruments and Initiatives

Ken Andersen

Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States of America

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Fabrication and characterization of inhomogeneity-free polymer gels

Mitsuhiro Shibayama¹, Xiang Li², Yui Tsuji², Masato Ohira²

¹Comprehensive Research Organization for Science and Society, Tokai, Japan; ²The University of Tokyo, Kashiwa, Japan

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Structural insights into the transposition of antibiotic resistance

Georgy Smyshlyaev^1,2,3, Buse Isbilir^1,2, Carlos Rojas-Cordova^1,2, Anna Rubio-Cosials¹, Lotte Lambertsen¹, Alex Bateman³, Orsolya Barabas^1,2

¹University of Geneva, Geneva, Switzerland; ²Structural and Computational Biology Unit, European Molecular Biology Laboratory, Heidelberg, Germany; ³European Bioinformatics Institute, European Molecular Biology Laboratory, Hinxton, UK

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Extraordinary Structures of Orphan Methyltransferases with Their Substrate DNA

John Horton, Jujun Zhou, Clayton Woodcock, Xing Zhang, Xiaodong Cheng

Department of Epigenetics and Molecular Carcinogenesis, The University of Texas -M.D. Anderson Cancer Center, Houston TX, USA

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Structural and mechanistic basis for protein glutamylation by the kinase fold

Diana R. Tomchick¹, Miles H. Black¹, Adam Osinski¹, Krzysztof Pawłowski², Marcin Gradowski², Zhe Chen¹, Yang Li¹, Kelly A. Servage¹, Vincent S. Tagliabracci¹

¹UT Southwestern Medical Center, Dallas, United States of America; ²Warsaw University of Life Sciences, Warsaw, Poland

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Mechanism of RNA stimulated ATP hydrolysis by tick-borne encephalitis virus NS3 helicase

Paulina Duhita Anindita, Pavel Grinkevich, Marco Halbeisen, Roman Tuma, Zdenek Franta

Faculty of Science, University of South Bohemia, Ceske Budejovice, Czech Republic

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Quinol-dependent Nitric Oxide Reductases are dimers in cryoEM structures

Samar Hasnain

University of Liverpool, Liverpool, United Kingdom

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Interactive GUI for the calculation of Fobs-Fobs electron density difference maps and extrapolated structure factors based on the cctbx toolbox

Elke De Zitter¹, Nicolas Coquelle², Thomas Barends³, Jacques-Philippe Colletier¹

¹Institut de Biologie Structurale, Université de Grenoble Alpes, CEA, CNRS, 38044 Grenoble, France; ²Institut Laue-Langevin, 38044 Grenoble, France; ³Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, 69120 Heidelberg, Germany

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Towards an iterative exploration of novel materials exhibting electronic phase transitions

James M. Rondinelli

Northwestern University, Evanston, United States of America

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Negative X-ray expansion in cadmium cyanide

Chloe Simone Coates^1,2, Claire A. Murray³, Hanna L. B. Bostrom⁴, Emily M. Reynolds⁵, Andrew L. Goodwin²

¹Department of Chemistry, Cambridge, U. K, CB2 1EW; ²Inorganic Chemistry Laboratory , Oxford, U. K., OX1 3QR; ³Diamond Light Source, Didcot, Oxfordshire OX11 0DE, U. K; ⁴Nanochemistry Department, Max Planck Institute for Solid State Research, Stuttgart, Germany, 70569; ⁵ISIS Facility, Didcot, Oxfordshire, U. K., OX11 0QX

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Crystal structure, complex phase diagram and re-entrant phase transition in NaSrPO₄

Gwilherm Nénert

Malvern Panalytical, Almelo, Netherlands, The

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Crystal structure of a new polymorph of Sr₂TiO₄ with tetrahedral titanium

Dorota Pulmannova, Céline Besnard, Enrico Giannini

University of Geneva, Quai Ernest-Ansermet 24, 1205 Geneva, Switzerland

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Revisiting the crystal structure and magneto-elastic coupling in MnZnSb

Kieran Jon Routledge¹, Philip A.E. Murgatroyd¹, John B. Claridge², Stanislav N. Savvin³, Jonathan Alaria¹

¹Department of Physics, University of Liverpool, United Kingdom; ²Department of Chemistry, University of Liverpool, United Kingdom; ³Institut Laue-Lengevin, France

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Phase transitions and magnetic structures in Epsilon-Fe₂O₃ nanoparticles

Arnau Romaguera¹, Zheng Ma¹, Javier Herrero-Martín², Catalin Popescu², Juan Angel Sans³, Martí Gich¹, Jose Luis Garcia-Muñoz¹

¹Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain; ²CELLS-ALBA synchrotron, Cerdanyola del Vallès, Spain; ³Instituto de Diseño para la Fabricación, Universitat Politècnica de València, Valencia, Spain

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Polytypism in layered AB₂ solids

Emma Helen Wolpert¹, Andrew L Goodwin²

¹Department of Chemistry, Imperial College London, London, United Kingdom; ²Inorganic Chemistry, University if Oxford, Oxford, United Kingdom

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