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e-HTPX and CCP4

e-HTPX and CCP4. Martyn Winn CCP4 group CCLRC Daresbury Laboratory. 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

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e-HTPX and CCP4

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

  2. 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

  3. 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

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

  5. 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

  6. 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

  7. 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

  8. Crystals and synchrotrons - Johan Turkenburg • 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

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