An E-Science Environment for Service Crystallography-from Submission to Dissemination

Simon J. Coles, Jeremy G. Frey, Michael B. Hursthouse, Mark E. Light, Andrew J. Milsted, Leslie Carr, David De Roure, Christopher Gutteridge, Hugo R. Mills, Ken Meacham, Mike Surridge, Elizabeth Lyon, Rachel Heery, Monica Duke, Michael Day. An E-Science Environment for Service Crystallography-from Submission to Dissemination. Journal of Chemical Information and Computer Sciences, 46(3):1006-1016, 2006. [doi]


The U.K. National Crystallography Service (NCS) has developed a prototype e-science infrastructure for the provision of a small molecule crystallography service from sample receipt to results dissemination. This paper outlines the two strands of this service, which (a) enable a user to contribute in the conduction of an experiment and (b) provide an effective route for the archival and dissemination of the arising results. Access to use the NCS facilities and expertise and a mechanism to submit samples is granted through a secure Grid infrastructure, which seamlessly provides instantaneous feedback and the ability to remotely monitor and guide diffraction experiments and stage the diffraction data to a securely accessible location. Publication of all the data and results generated during the course of the experiment, from processed data to analyzed structures, is then enabled by means of an open access data repository. The repository publishes its content through established digital libraries’ protocols, which enable harvester and aggregator services to make the data searchable and accessible.