Published in

International Union of Crystallography, Acta Crystallographica Section D: Biological Crystallography, 4(67), p. 368-375, 2011

DOI: 10.1107/s0907444910039934

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Distributed structure determination at the JCSG

Journal article published in 2011 by Henry van den Bedem ORCID, Guenter Wolf, Qingping Xu, Ashley M. Deacon
This paper is available in a repository.
This paper is available in a repository.

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Postprint: archiving allowed
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Data provided by SHERPA/RoMEO

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.