autoXDS: a script for “real-time” data processing and structural solution

1. autoXDS: a script for “real-time” data processing and structural solution • Provide quick feedback to data collection experiments. • Single script with simple command line specifying • Location of diffraction images • Protein sequence file • Exploits parallel data processing features built into XDS • Divide dataset into segments • Process each segment in parallel via a batch queuing system (LSF). • Uses robust and reliable programs for structure solution • SHELX, autoSHARP, RESOLVE and wARP • Execute structure solution steps in parallel e.g. search for heavy atom sites in multiple space-groups. • Processed data meets JCSG QC guidelines and can be directly uploaded to STSS.

2. Real-time structure solution: PC05995D 1.5s SHELXE map CC to final model = 0.73, (<phi>=51) Phases improved with autoSHARP CC to final model = 0.85, (<phi>=36) 191 aa traced in wARP. Structure solved in 30 minutes p41212, 1 molecule/asu 3 SeMET, 207 residues