e-HTPX: A User Perspective Robert Esnouf, University of Oxford

The e-HTPX Research Challenge Managing the processes along the protein crystallography pipeline: –Remote user managing a complete experiment –Target selection, protein production, crystallization, data collection, structure solution, deposition –Exchange of data between laboratories, synchrotrons, computational resources, etc… –Development sites: SRS, EBI, York, Oxford, BM14 –Test sites: Oxford, York, Glasgow, (St Andrews’)

Potential benefits of e-HTPX Growing problems in protein crystallography: –Higher throughput, automation, distributed working, data volumes, better structure solution methods ESRF JSBG beam lines 74MB images, 1s exposures –Need secure, universal data exchange Standardized data model, single sign on, universal naming –Compute power Automated data analysis against structure/sequence DBs –Current PX interest mainly limited to compute resources and small clusters (MrBUMP)

e-HTPX e-Research Requirements e-HTPX is primarily a (meta-)data management & data exchange problem: –Administration: single sign on, access rights, roles –Computation: small clusters (real-time data reduction) –Data sharing & integration: standardization & unique naming –Workflow: ‘expert’ data collection software –Collaboration tools: reporting, project management

Getting Users to Adopt e-HTPX Structural biology community is not necessarily computer literate –Focus more on understanding complex biology –No local software installation / complex certificates –Portal must offer real benefit in terms of experiment automation, access to remote services or simplifying data management/archiving –Error prevention by exchanging metadata and using barcoding intelligently –Integrated access to tools and resources

Lessons from e-HTPX at Oxford Strengths –Managing multi-researcher experiments –Highly automated crystallization management –‘Champion’ driving developments at BM14 Weaknesses –Balance of flexible data model & simple UI –Usefulness constrained by level of automation –Added burden/restriction on experimental freedom –Coping with rates of diffraction data acquisition

BM14 at the ESRF, Grenoble

Future Plans for e-HTPX Merging e-HTPX with other developments –Widespread adoption of data exchange standards –Crystallization management interface  PiMS –e-HTPX Portal/Hub linked to PiMS (merged?) –ISPyB now ESRF-wide standard experiment log –DNA needs improving but desperately needed –MrBUMP now part of CCP4 suite –Diamond natural focus for synchrotron automation

Take home messages Crystallography is an experimental science –The e is much less important than the Science and must be invisible to the user –A simple tool addressing a well defined problem is much more likely to be taken up –Uptake guaranteed if Diamond data management is addressed –Need science champions to get over adoption ‘transition state’ –Low data volume but high complexity & variability