Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 1st Nov 2024, 12:21:14am CET

 
 
Session Overview
Session
MS-17: Automation in bio-crystallography: tools, perspectives and applications
Time:
Monday, 16/Aug/2021:
10:20am - 12:45pm

Session Chair: Santosh Panjikar
Session Chair: Melanie Vollmar
Location: Club A

170 1st floor

Invited: Katherine McAuley (UK)Jose Marquez (France)


Session Abstract

Automation in macromolecular crystallography from crystallisation, to crystal harvesting, sample mounting, data collection and data analysis as well as data management for large scale unattended and automated data collection.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.


Introduction
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Presentations
10:20am - 10:25am
ID: 1746 / MS-17: 1
Introduction
Oral/poster

Introduction to session

Santosh Panjikar, Melanie Vollmar



10:25am - 10:55am
ID: 1179 / MS-17: 2
Biological and macromolecular crystallography
Invited lecture to session
MS: Automation in bio-crystallography: tools, perspectives and applications
Keywords: Automation, High Throughput, Fragment screening, Data management and workflows, Drug design

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

Jose Antonio Marquez

European Molecular Biology Laboratory, Grenoble, France

External Resource:
Video Link


10:55am - 11:25am
ID: 1445 / MS-17: 3
Biological and macromolecular crystallography
Invited lecture to session
MS: Automation in bio-crystallography: tools, perspectives and applications
Keywords: beamline automation, macromolecular crystallography

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

External Resource:
Video Link


11:25am - 11:45am
ID: 1542 / MS-17: 4
Biological and macromolecular crystallography
Oral/poster
MS: Automation in bio-crystallography: tools, perspectives and applications
Keywords: Synchrotron, automation, remote access

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

Yusuke Yamada1,2, Akira Shinoda1, Naohiro Matsugaki1,2, Masahide Hikita1,2, Masahiko Hiraki2,3, Toshiya Senda1,2

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

External Resource:
Video Link


11:45am - 12:05pm
ID: 1245 / MS-17: 5
All topics
Oral/poster
MS: Automation in bio-crystallography: tools, perspectives and applications, Structural biology of enzymes, mechanism and regulation, Macromolecular machines and hybrid methods to crystallography
Posters only: Methods, instrumentation (if it does not fit to any specific topics)
Keywords: Time-resolved crystallography, Method development, Cryocrystallography

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

External Resource:
Video Link


12:05pm - 12:25pm
ID: 1067 / MS-17: 6
All topics
Oral/poster
MS: Machine learning in biological and structural sciences, Automation in bio-crystallography: tools, perspectives and applications
Special sessions: Introduction to machine learning
Keywords: machine learning, automation, sample centering, neural network

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

External Resource:
Video Link


12:25pm - 12:45pm
ID: 1260 / MS-17: 7
All topics
Oral/poster
MS: Automation in bio-crystallography: tools, perspectives and applications, Handling of big data in crystallography, High troughput vs. careful planning: How to get the best data?
Keywords: Multi-crystal, data analysis

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

External Resource:
Video Link