title: Distributed structure determination at the JCSG.
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.
authors: Joint Center for Structural Genomics, Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA. vdbedem@slac.stanford.edu
authors: Henry
authors: H
authors: van den Bedem
authors: Guenter
authors: G
authors: Wolf
authors: Qingping
authors: Q
authors: Xu
authors: Ashley M
authors: AM
authors: Deacon
mesh_terms: D000465:Algorithms; D057205:Automation, Laboratory; D018360:Crystallography, X-Ray / Q000379:methods*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000032:analysis* / Q000737:chemistry; D012985:Software Design
chemical_list: D011506:Proteins