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Acta Crystallogr D Biol Crystallogr. 2011 Apr;67(Pt 4):368-75. doi: 10.1107/S0907444910039934. Epub 2011 Mar 18.

Distributed structure determination at the JCSG.

Author information

1
Joint Center for Structural Genomics, Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA. vdbedem@slac.stanford.edu

Abstract

The Joint Center for Structural Genomics (JCSG), one of four large-scale structure-determination centers funded by the US Protein Structure Initiative (PSI) through the National Institute for General Medical Sciences, has been operating an automated distributed structure-solution pipeline, Xsolve, for well over half a decade. During PSI-2, Xsolve solved, traced and partially refined 90% of the JCSG's nearly 770 MAD/SAD structures at an average resolution of about 2 Å without human intervention. Xsolve executes many well established publicly available crystallography software programs in parallel on a commodity Linux cluster, resulting in multiple traces for any given target. Additional software programs have been developed and integrated into Xsolve to further minimize human effort in structure refinement. Consensus-Modeler exploits complementarities in traces from Xsolve to compute a single optimal model for manual refinement. Xpleo is a powerful robotics-inspired algorithm to build missing fragments and qFit automatically identifies and fits alternate conformations.

PMID:
21460455
PMCID:
PMC3069752
DOI:
10.1107/S0907444910039934
[Indexed for MEDLINE]
Free PMC Article

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