in context…. xia2: what is it? automated expert data reduction – images in, reflections suitable...

in context…

xia2: what is it?

• Automated expert data reduction – images in, reflections suitable for phasing out.

• Handles:– MAD data– Multiple passes (high + low resolution)– Awkward cases

• Prepares data for phasing with e.g. Mr Happy, Mr Bump, solve/resolve....

• Implemented for e-HTPX data services

In

• Images

• Input file explaining what the images are

• F’, f’’, sequence & heavy atom information optionally to allow automagic launching of experimental phasing / mr / model building (future)

Out

• Nicely prepared “polished” reflections

• Organised log files

• Harvesting files

• References for programs xia2 used in reducing your data in BIBTeX format

• Table 1 for your paper

Flow (simple)

+ Solve / Resolve + Arp / wArp [simple scripts]

Publications Etc.

• 2 papers currently on the go– Architecture – getting there– Science / crystallographic decision making

just getting started

• Also demonstrating at CCP4 workshop @ York and RapiData ’07

Links

• In development – recording process through dbCCP4i to allow review

• Prepares data for CCP4 automation projects

• Can carefully reduce data collected by DNA

• BioXHit “standards for pipelines” output