Argonne National Laboratory

Users Week 2008
May 4-8, 2008

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Workshop 4

Software for Challenging Cases in Macromolecular Crystallography

Tue. May 6, all day

Organizers: Igor Kourinov and Frank Murphy (both NE-CAT, Cornell University)

To agenda > Updated 4/10/2008

Computation is involved in every facet of macromolecular crystallography, from data collection strategy to model building and refinement. While ‘typical' crystal structures can be solved using near-automated techniques, more challenging cases may demand new specialized software at a significant level of effort. This workshop will address the current state of computation in macromolecular crystallography with an emphasis on challenging cases – crystals with large unit cells, extremely small crystals, radiation sensitive crystals, etc. Software and techniques of general interest and those for specific challenges will be discussed, as well as real examples of difficult structure projects.


9:00 - 9:40 Macromolecular Structure Refinement in PHENIX
Pavel Afonine, Lawrence Berkeley National Laboratory
9:40 - 10:20

HKL-3000 - Towards the Future of Protein Crystallography
Wladek Minor, University of Virginia

10:20 - 10:40 Break
10:40 - 11:20

Integrating Diffraction Data With MOSFLM
Andrew GW Leslie, MRC Laboratory of Molecular Biology, Cambridge , UK

11:20 - 12:00

Applying Parallel Computing to Quickly Find the Solution for Marginal-Quality Data
Zheng-Qing (Albert) Fu, SER-CAT, University of Georgia

12:00 - 1:30 Lunch
1:30 - 2:10

Using Weak Anomalous Signal for Phasing
Zbigniew Dauter, National Cancer Institute, and Argonne National Laboratory

2:10 - 2:50

Web-Ice and Labelit: Tools for Convenient Diffraction Analysis at the Beamline
Nicholas K. Sauter, Lawrence Berkeley National Laboratory

2:50 - 3:10


3:10 - 3:50

MLFSOM: A Full Simulation of the Diffraction Experiment
James M. Holton, University of California , Lawrence Berkeley National Laboratory

3:50 - 4:30

Management of Crystallographic Data and Structure Determination at JCSG
Qingping Xu, JCSG, Stanford Synchrotron Radiation Laboratory





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