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
Steps
Time (s)
Laue group
408
Integration
660
Scale 32
MAD scale
111
SHELX
642
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