Conference Agenda

Session
MS-97: New methods to fight the pandemic
Time:
Saturday, 21/Aug/2021:
2:45pm - 5:10pm

Session Chair: Jane Shelby Richardson
Session Chair: Nicholas Mark Pearce
 Location: Panorama

400 1st floor

Invited: Jasmine Young (USA), Tristan Croll (UK)


Session Abstract

This session covers new methods in crystallography and structural biology to better understand SARS-CoV-2 and the COVID-19 pandemic, including advances in computational methods, beamline instrumentation and integrative structural biology.


Introduction
Presentations
2:45pm - 2:50pm
ID: 1831 / MS-97: 1
Introduction
Oral/poster

Introduction to session

Jane Shelby Richardson, Nicholas Mark Pearce


2:50pm - 3:20pm
ID: 1348 / MS-97: 2
Biological and macromolecular crystallography
Invited lecture to session
MS: New methods to fight the pandemic
Keywords: macromolecular model building, SARS-CoV-2, molecular dynamics

"Enhanced peer review" - rebuilding early SARS-CoV-2 structures in ISOLDE

Tristan Ian Croll

University of Cambridge, Cambridge, United Kingdom

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=651

3:20pm - 3:50pm
ID: 1033 / MS-97: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: New methods to fight the pandemic
Keywords: Protein Data Bank; PDB; worldwide Protein Data Bank; structure data quality; biocuration; validation; OneDep; structure biology; macromolecular structure

Improving the quality of 3D structure data in the Protein Data Bank with coordinate versioning supported by OneDep

Jasmine Y. Young

RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey,Piscataway, United States of America

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=652

3:50pm - 4:15pm
ID: 1000 / MS-97: 4
Biological and macromolecular crystallography
Oral/poster
MS: New methods to fight the pandemic
Keywords: SARS-CoV-2, main protease, neutron crystallography, protonation states, drug design

Neutron crystallography for drug design targeting SARS-CoV-2 viral proteins

Andrey Kovalevsky, Daniel Kneller, Leighton Coates

Oak Ridge National Lab, Oak Ridge, United States of America

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=653

4:15pm - 4:40pm
ID: 1207 / MS-97: 5
Biological and macromolecular crystallography
Oral/poster
MS: New methods to fight the pandemic
Keywords: SARS-CoV-2, X-ray crystallography, multitemperature crystallography, protein structure, protein flexibility

The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)

Ali Ebrahim1,2, Blake T. Riley2, Desigan Kumaran3, Babak Andi4,5, Martin R. Fuchs4, Sean McSweeney4,5, Daniel A. Keedy2,6,7

1Diamond Light Source, Harwell Science and Innovation Campus, Didcot OX11 0DE, England; 2Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031; 3Biology Department, Brookhaven National Laboratory, Upton, NY 11973; 4National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973; 5National Virtual Biotechnology Laboratory (NVBL), US Department of Energy, Washington, DC, United States; 6Department of Chemistry and Biochemistry, City College of New York, New York, NY 10031; 7Ph.D. Programs in Biochemistry, Biology, and Chemistry, The Graduate Center – City University of New York, New York, NY 10016

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=654

4:40pm - 5:05pm
ID: 1227 / MS-97: 6
Biological and macromolecular crystallography
Oral/poster
MS: Validation of cryoEM structures and maps, New methods to fight the pandemic
Keywords: cryo-EM; SARS-CoV-2; model validation; mutations

Validation of cryo-EM structures of SARS-CoV-2 and mapping genomic mutations

Agnel Praveen Joseph, Sony Malhotra, Martyn Winn

STFC, Scientific Computing Department, Harwell, Didcot, United Kingdom

External Resource: https://www.xray.cz/iucrv/vidp.asp?id=655