CCLRC Daresbury Laboratory

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Presentation transcript:

CCLRC Daresbury Laboratory e-HTPX and CCP4 Martyn Winn CCP4 group CCLRC Daresbury Laboratory M.D.Winn, York, March 30th 2006

e-HTPX Provides access to databases, instruments and computer resources via web services (Defines) standard way of transferring information between services Data-base to hold this information Services include project administration, crystal tray handling, submission to synchrotron, return of results, data processing, structure solution, with data harvesting. Links to PIMS, CCP4 automation and deposition being developed DNA project key component In use, chiefly by York and OPPF. General release planned for May/June. M.D.Winn, York, March 30th 2006

Developers and main roles Infrastructure – Dave Meredith, Daresbury; Oleg Dolmanov, EBI. Crystal handling, shipping – Paul Young, York; Ian Berry, OPPF Data-base at Synchrotron – Ludovic Launer, BM14 ESRF Data Processing (including DNA) – Graeme Winter, Daresbury Structure solution – Ronan Keegan (now CCP4 funded) Links to industry (and academia) – Michael Gleaves, Daresbury DNA developers (represented by Alun Ashton, Diamond) M.D.Winn, York, March 30th 2006

Two starting routes for e-HTPX Target Selection Protein Preparation Crystallisation (BIOXHIT, NKI, EMBL, OPPF) (Via OPPF, IB) e-HTPX service Data Model (EBI,OPPF) Synchrotron (home source) PIMS crystals PIMS Developers (York, Oxford, Daresbury, EBI) (e-HTPX hub, PY) Option via PIMS planned M.D.Winn, York, March 30th 2006

Obtaining Validated X-ray Data e-HTPX Service Data Collection (DNA, ISpyB, Crystal Shape, GE) Data Processing (Mosflm, HP, GB; multi crystal, DS) (XIA-DP, GW) Data Scaling/Validation (SCALA, PRE Truncate, NS, Detwin, AL) Phasing Experimental Phasing MR M.D.Winn, York, March 30th 2006

Molecular Replacement/Direct Methods Sequence, Scaled Data Direct Methods (ACORN, Yao) Model Search Model Modification (CHAINSAW, NS) Molecular Replacement (PHASER, AMORE,MOLREP RR,AV) (Mr. BUMP RK, MW; MMASS, GM, AV) Density Modification? (PIRATE, KC) Model M.D.Winn, York, March 30th 2006

e-HTPX future sustainability CCP4 will look to adopt down-stream components of e-HTPX: Bulk Molecular Replacement ---> MrBUMP XIA-DP These can be run as stand-alone applications as well as e-HTPX services. Future maintenance of synchrotron-based and upstream components of e-HTPX being planned. Now hear about some upstream services for crystal submission ... M.D.Winn, York, March 30th 2006

Crystals and synchrotrons - Johan Turkenburg Robots etc - Rob Esnouf Hub, tray-handling stage, non-LIMS Robots etc - Rob Esnouf Vault, PIMS, container-based sample tracking e-HTPX and Diamond - Alun Ashton M.D.Winn, York, March 30th 2006