Service Communautaire d'Information sur la Recherche et le Développement - CORDIS

X-ray structure harvesting development

Partner 22 (CCLRC) has responsibility for data harvesting from X-ray structure solution, principally via programs in the CCP4 suite under WP9.9, "X-ray structure harvesting development". In broad terms, we have done this by improving the data management within CCP4, increasing the amount of data and metadata exported by CCP4 programs, and by providing utilities to ease the deposition process for crystallographers. In parallel with this, there are major changes being made to the CCP4 suite, in particular to its architecture and to the software libraries used by the applications. The groundwork for these changes has been laid by release 5.0 of the CCP4 suite in March 2004. Release 5.1, expected in early 2005, will begin the process of providing new applications and new automation schemes, with older programs being phased out (including some of those that provide harvesting information).

From the point of view of Data Harvesting, it is necessary to transfer existing processes to the new components of the suite. The harvesting mechanism must also be tied in closely with the developing data model, which will be used for automation within CCP4. This work is clearly open-ended. However, it would be useful to begin the process under the auspices of Temblor by including the necessary changes in CCP4 5.1. As stated above, this implies a timescale of early 2005 for completion of this work. Participant 22 has made further additions to the data harvesting system and the Data Harvesting Management Tool contains some validation of data harvesting files. Version 4 of the AutoDep software allows local validation of deposition data.

This will be distributed by CCP4. Data Harvesting is now fully supported by the CCP4 GUI, with data harvesting files being organised by ccp4i project. Tools have been added for the import and analysis of protein sequence information. Version 5.0 of the CCP4 software suite was released in May 2004, and included a number of developments from Temblor. There has been a major effort to improve and rationalise harvesting information outputted from the CCP4 refinement program REFMAC.

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United Kingdom
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