e-HTPX: A User Perspective

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e-HTPX A User Perspective

• Robert Esnouf, University of Oxford

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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)

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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)

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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

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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

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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

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BM14 at the ESRF, Grenoble
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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

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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