Current and Future Trends in Macromolecular Crystallography Experiments: Focus on Automation, High Data Rate Analysis and User Interfaces


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Synchrotron Radiation Macromolecular Crystallography has been on the forefront of biological studies requiring access to structural information. It has seen several major updates and upgrades ranging from sample standards, robotic sample changers, micro-focus beamlines, pixel array detectors to distributed and automated data processing, and the list goes on. In the last few years, several major facilities began operation and a few more were upgraded to what is the state of the art today. Along these upgrades, all facilities have updated and upgraded equipment, high performance computing and the associated software to allow researchers to continue pursuing the most impactful areas of life science research. In the coming years, more facilities will be upgraded, including two in the US.

All of these advances are required for groups from academia and industry to increase their rate of discovery, relying on either the brightest beams to tackle the most challenging projects, or higher level of automation, so that researchers can not only achieve more, but most importantly can invest valuable time tackling the difficult projects and rely on automation for their other projects.

In this workshop, we will have presentations dealing with sample automation and standards, presentations about high data rate MX analysis as well as on user interfaces and remote access. In all sessions, we will emphasize the current state of the art and planned upgrades. Ideally, we would like the spirit of the workshop to be cooperative, even sparking collaborations to elaborate common solutions to deal with common problems.

We encourage individuals working at Synchrotron facilities worldwide to register as presenters and welcome all to participate in the discussions.

Event ID: 0000003583

    • 1
      Welcome + Intro
      Speaker: Local Organizers
    • 2
      Automation for Macromolecular Crystallography at NSLS-II
      Speaker: Edwin Lazo (NSLS-II, BNL)
    • 3
      MASSIF-1: Player piano dystopia or brave new world?
      Speaker: Matthew Bowler (EMBL Grenoble, France)
    • 4
      Next Generation Remote Experiments
      Speaker: Aina Cohen (SSRL, SLAC, US)
    • 5
      CrystalDirect-to-Beam pipeline and FlexHCD sample changers at ESRF
      Speaker: Gergely Papp (EMBL Grenoble, France)
    • 6
      Sample automation routine at the BioMAX beamline at MAX IV
      Speaker: Ishkhan Gorgisyan (MAX IV, Sweden)
    • 7
      Discussion / Flash Talk1 / Break (10 / 10 / 10)
      Speaker: All Participants
    • 8
      GM/CA@APS macromolecular crystallography sample-changer upgrade for higher capacity and throughput
      Speaker: Oleg Makarov (GM/CA, APS, ANL, US)
    • 9
      Rapid sample exchanger SPACE-II at SPring-8
      Speaker: Kazuya Hasegawa (SPring-8, Japan)
    • 10
      New endstations at NE-CAT: MD3UP microdiffractometer and 30 puck ALS-style loader
      Speaker: Malcolm Capel (NE-CAT, APS, ANL, US)
    • 11
      Sample Cassette Tracking System
      Speaker: Yusuke Yamada (Photon Factory, Japan)
    • 12
      Discussion / Flash Talk2 / Break (10 / 10 / 10)
      Speaker: All Participants
    • 13
      Sample Automation at the ALS Flash Talk 3 + Flash Talk 4 to come
      Speaker: Kevin Royal (ALS, LBNL, US)
    • 14
      The MX3 Beamline at the Australian Synchrotron: Automation
      Speaker: Tom Caradoc-Davies (Austalian Synchrotron)
    • 15
      High-Throughput Sample Changer at P11
      Speaker: Sofiane Saouane (PETRA P11, Desy, Germany)
    • 16
      High Capacity Sample Automation for Diamond MX
      Speaker: Mark Williams (DLS, UK)
    • 17
      Speaker: All Participants
    • 18
      Speaker: Local Organizers
    • 19
      Speaker: Local Organizers
    • 20
      HDRMX at NSLS-II
      Speaker: Dale Kreitler (NSLS-II, US)
    • 21
      Live Eiger data analysis via HDF5, SWMR, and VDS
      Speaker: Graeme Winter (DLS, UK)
    • 22
      Data Acquisition, Management, and Real-Time Analysis at the EMBL Beamlines
      Speaker: Marina Nikolova (EMBL, Germany)
    • 23
      Implementing expertise in data collection without loss of automation
      Speaker: Gerard Bricogne (GPhL, UK)
    • 24
      X-Spectrum detectors: Now and tomorrow
      Speaker: Julian Becker (X-spectrum, Germany)
    • 25
      Predicting experimental phasing success for data triaging
      Speaker: Melanie Vollmar (DLS, UK)
    • 26
      Speaker: All Participants
    • 27
      Integrated Crystallographic Data Analysis at GMCA@APS
      Speaker: Qingping Xu (ANL, US)
    • 28
      Jungfraujoch: A Data Acquisition and On-the-fly Analysis System for High Data Rate Macromolecular Crystallography
      Speaker: Filip Leonarski (PSI, Switzerland)
    • 29
      RAPD data analysis at NE-CAT
      Speaker: Frank Murphy (ANL, US)
    • 30
      Your vision for the future of MX
      Speaker: Andreas Foerster (Dectris, Switzerland)
    • 31
      Speaker: Gabriella Carini (BNL, US)
    • 32
      The cctbx.xfel GUI: processing serial crystallographic data at massive scales
      Speaker: Aaron Brewster (LBL, US)
    • 33
      Crystallography Live: Processing and Analysis of X-ray Diffraction Data in Real Time
      Speaker: Artem Lyubimov (SSRL, US)
    • 34
      Hierarchical clustering to classify multiple state of protein structures from mixed-state diffraction data
      Speaker: Hiroaki Matsuura (Riken SPring-8, Japan)
    • 35
      The future of high data rate MX at the ESRF
      Speaker: Gianluca Santoni (ESRF, France)
    • 36
      Speaker: All Participants
    • 37
      Speaker: Local Organizers
    • 38
      Speaker: Local Organizers
    • 39
      MXCuBE3 @ ESRF: a new paradigm in remote data collection
      Speaker: Daniele de Sanctis (ESRF - The European Synchrotron, France)
    • 40
      Current status of automatic data collection by ZOO at SPring-8
      Speaker: Kunio Hirata (RIKEN / SPring-8, Japan)
    • 41
      The year 2020 of remote user operation at the beamline P11
      Speaker: Guillaume Pompidor (DESY / PETRA3, Germany)
    • 42
      User Interfaces and Automated Data Collection at PSI
      Speaker: Kate Mary Louise Smith (PSI, Switzerland)
    • 43
      UX and Remote Access @ Berkeley Center for Structural Biology
      Speaker: John Taylor (LBL/ALS, US)
    • 44
      MxLIVE (Mx Laboratory Information Virtual Environment): Web application for shipment, experiment, and data management at MX Beamlines
      Speaker: Kathryn Janzen (Canadian Light Source)
    • 45
      Speaker: All Participants
    • 46
      Remote experiments at BioMAX
      Speaker: Ana Gonzalez (MAX IV / BioMAX, Sweden)
    • 47
      Current developments and future perspectives of beamline control environment MXCuBEQt
      Speaker: Ivars Karpics (EMBL-Hamburg, Germany)
    • 48
      PyBluIce: Modular MX Data Collection Software for Fully Automated, High Data Rate and Long Duration Experiments
      Speaker: Mark Hilgart (Argonne National Laboratory, US)
    • 49
      MxDC – Macromolecular Crystallography Data Collector: User-friendly data collection application for MX Beamlines
      Speaker: Michel Fodje (Canadian Light Source)
    • 50
      Current developments of the new microfocus MX beamline at the ALBA synchrotron
      Speaker: Judith Juanhuix (ALBA Synchrotron, Spain)
    • 51
      Speaker: All Participants
    • 52
      User Interfaces, Unattended Data Collection & Operational Changes In times of the pandemic, at the Diamond Light Source
      Speaker: David Aragao (Diamond Light Source, UK)
    • 53
      Data Acquisition, Processing and Monitoring at the NSLS-II Life Science Beamlines - an adaptable Approach for Long-Term Development
      Speaker: Jun Aishima (BNL / NSLS-II, US)
    • 54
      U[sers] Can't Touch This: Remote Access with SSRL at SLAC
      Speaker: Jeney Wierman (SLAC / SSRL, US)
    • 55
      Speaker: All Participants
    • 56
      Speaker: Local Organizers