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The Crystal Screening Interface at ALS

The Crystal Screening Interface at ALS. Crystallography Beam Line Automation: Work Smarter Not Harder Stanford Synchrotron Radiation Laboratory—30 th Annual Users’ Meeting October 8, 2003. Nicholas Sauter, Lawrence Berkeley National Lab. Paul Adams, Computational

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The Crystal Screening Interface at ALS

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  1. The Crystal Screening Interface at ALS Crystallography Beam Line Automation: Work Smarter Not Harder Stanford Synchrotron Radiation Laboratory—30th Annual Users’ Meeting October 8, 2003 Nicholas Sauter, Lawrence Berkeley National Lab Paul Adams, Computational Crystallography Initiative Thomas Earnest, Berkeley Center for Structural Biology

  2. Shipping dewar Shipping dewar Robohutch Robohutch Magnetic pins Magnetic pins 112 Samples 112 Samples Auto-centering Auto-centering Tools Tools Robohutch: Sector 5 Beamlines

  3. Initial Data Entry

  4. The Screening Interface

  5. Beam Center Predetermination How many images should I collect? Symmetry results based on… One Image Two images 90° apart True Beam Center Conventional Autoindexing Orthorhombic (correct) Monoclinic (not quite correct) 0.5 mm Wrong Indexing No Indexing

  6. Fix Misindexing With LABELIT • Common experience: the predicted pattern looks almost right, but something is “funny” • Systematic absence of h + k odd • Easily detected and corrected, once the problem is recognized

  7. Characterize the diffraction pattern DISTL (Ashley Deacon, SSRL) 5 seconds Integrate MOSFLM 20 seconds Data Processing Sequence Final Score Success Resolution cutoff Mosaic spread RMS residual Good strategy Few overlaps No ice rings Well-shaped spots Minimal diffuse scatter Short exposure time Autoindex Determine Bravais lattice Collect 2 oscillation frames 90° apart LABELIT 15 seconds • Heuristic score within each group: • score = 1 – (.7*e– 4/resolution) – (1.5*rmsResidual) – (.02*mosaicity) • Representative results: protein Syrrx-004

  8. Provide automation by linking separate modules Genomics Project Data Repository Screening Crystal Selection Data Collection Data Reduction Analysis Individual Lab • Anticipate scenarios where modules work together Fluorescence Scan Screen All Crystals Score Strategy Single- Wavelength Anomalous Dispersion Anomalous Signal Each Image Cumu- lative Inverse Beam Collection Heavy-Atom Search Eliminate Sample Heavy-Atom Refinement Software Goals

  9. Computational Crystallography Initiative (LBNL) Paul Adams Ralf Grosse-Kunstleve Nigel Moriarty Berkeley Center for Structural Biology (LBNL) Thomas Earnest Robert Nordmeyer Carl Cork Earl Cornell John Taylor Stanford Synchrotron Radiation Laboratory Ashley Deacon Zepu Zhang Syrrx, Inc. Gyorgy Snell MRC Laboratory of Molecular Biology Andrew Leslie Harry Powell Daresbury Laboratory Martyn Winn Acknowledgements

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