Distributed structure determination at the JCSG

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

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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Automation, Laboratory
  • Crystallography, X-Ray / methods*
  • Models, Molecular
  • Protein Structure, Tertiary
  • Proteins / analysis*
  • Proteins / chemistry
  • Software Design*

Substances

  • Proteins