e-HTPX: an e-Science Resource for High-Throughput Protein Crystallography

Investigators

Greg Diakun (PI and Project Manager), Graeme Winter (Developer, data reduction services).

Project Overview

High-throughput (HT) technologies are revolutionizing biological research. We proposed a Grid-based e-science environment to allow structural biologists remote, integrated access to the HT technologies associated with protein crystallography including those being developed rapidly for Diamond, the new UK synchrotron. We are developing Grid-enabled procedures spanning all stages from protein production through to deposition of the final refined model in international data banks. Services are present to the biologist via a single easy-to-use interface developed in collaboration with University of York and BBSRC. As part of these efforts extensive data models have been developed together with software for automated collection of X-ray images which are analysed using CCP4 software running on NW-GRID.

Objectives

The main aim is to enable a user to access and use effectively all the facilities required to solve protein structures from their home laboratory. The proposed work is developiong an easy to use, accessible system for carrying out protein crystallography (PX), from the stage where a protein target is identified to deposition of validated structural information in an appropriate database with corresponding meta-data.

NW-GRID is being used for development of the data reduction services to test automated data reduction service software on NW-GRID in preparation for full deployment for DLS users. The CCP4 suite and other PX data reduction software, is run by beamline station scientists via an expert system "xia2".