High-throughput Crystal Structure Determination Pipelines (StructureWise)
Two crystallographic structure determination pipelines (MRPIPE and SCA2STRUCTURE) have been implemented on a 128-processor Linux cluster to meet the need of high throughput crystal structure determination. MRPIPE is a molecular replacement pipeline using EPMR and AMORE. With input of initial scaled structure factors, MRPIPE will spawn jobs in parallel on the cluster searching models of Psi-BLAST filtered homologous structures, non-redundant PDB structures or predicted structures. The resulting phases are passed to Arp/wARP for automated fitting and refinement. SCA2STRUCTURE was developed to pipeline the process of solving new crystal structures from scaled diffraction data. The current version chains SOLVE/RESOLVE, ISAS, DM, SOLOMON and Arp/wARP into a pipeline that spawns hundreds of jobs using various combinations of program input parameters. In this way SCA2STRUCTURE screens a broad range of parameter space for heavy atom searching/refinement, phasing, tracing and refinement. .