1. CCLRC Daresbury Laboratory
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
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

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 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