BIOXHIT Working Group 1 Co-ordinator / Developer Crystal to Synchrotron and beyond… (managing the data in your home laboratory better) Ian Berry e-HTPX Developer & BIOXHIT Working Group 1 Co-ordinator / Developer

Depositions in an ideal world… How you processed the bioinformatics How you created the protein How this protein crystallized How the data were collected How the data were processed How the structure was solved / refined Plus… A summary of the failed experiments to get the final result!

Are there any gaps? Possibly! Working towards a coherent, seamless data management strategy in the Home Laboratory… Able to populate it automatically (or at least very easily) so the users can continue to concentrate on the science! Able to upload automatically to deposition sites easily. Are there any gaps? Possibly!

Where does everything fit? PIMS (Protein Production) CollectionDB Crystallization Data Processing & Structure Solution Pipelines e-HTPX Synchrotron

Where are we now? PIMS Crystallization ISPyB talks tomorrow! BIOXHIT-funded extension to PIMS 3 developers – OPPF, NKI & EMBL Grenoble) Due Autumn 2007 (with test versions from the start of summer 2007) ISPyB Project now run by ESRF Being installed and adapted for Diamond

e-HTPX – Current Status The e-HTPX Portal v1.0 is being tested and available for demonstrations (please talk to me afterwards if you would to have a go!) The e-HTPX Message Model v1.3 is available and is being used by York and Oxford to submit sample information to ISPyB. XIA2 release 0.2.5 available MrBUMP being used ISPyB now adopted / adapted by Synchrotrons

e-HTPX - The future… Data Reduction Portal due for release May 2007 e-HTPX Message Model v2.0 is under development – making the XML more generic and have a wider applicability than just ESRF (i.e. Diamond) e-HTPX Portal to be enhanced, extended and renamed “Trip Management” and merged with PIMS/BIOXHIT Crystallization developments Web Services will be made more generic (currently using Apache Axis) Promote the “Speaks e-HTPX” paradigm!

Speaking e-HTPX If we have a common format for communicating between things, it does not matter how we store them at either end… E.g. in crystallization, local DB needs to know where in the store the plate is kept, but the synchrotron only needs to know how the drop was set up. So as long as each side “speaks e-HTPX” then they can communicate. e-HTPX is proposing a set of XML Standards for communicating Crystallographic data between sites (and can be used for programs)

Home Lab View Can anyone help?! ?? PIMS BIOXHIT CCP4 / BIOXHIT PIMS (Protein Production) CollectionDB Crystallization Data Processing & Structure Solution Pipelines e-HTPX Can anyone help?!

Acknowledgements OPPF Jon Diprose Robert Esnouf Stephen Graham Karl Harlos Dave Stuart e-HTPX Graeme Winter Colin Nave Asif Akram Ludovic Launer Martin Walsh Michael Gleaves BIOXHIT Diederick de Vries Gael Seroul Tassos Perrakis Josan Marquez