title: An e-science environment for service crystallography--from submission to dissemination.
abstract: 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.
authors.affiliation: School of Chemistry, University of Southampton, Southampton, SO17 1BJ, U. K. s.j.coles@soton.ac.uk
authors.forename: Simon J
authors.initials: SJ
authors.lastname: Coles
authors.forename: Jeremy G
authors.initials: JG
authors.lastname: Frey
authors.forename: Michel B
authors.initials: MB
authors.lastname: Hursthouse
authors.forename: Mark E
authors.initials: ME
authors.lastname: Light
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Milsted
authors.forename: Leslie A
authors.initials: LA
authors.lastname: Carr
authors.forename: David
authors.initials: D
authors.lastname: DeRoure
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Gutteridge
authors.forename: Hugo R
authors.initials: HR
authors.lastname: Mills
authors.forename: Ken E
authors.initials: KE
authors.lastname: Meacham
authors.forename: Michael
authors.initials: M
authors.lastname: Surridge
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Lyon
authors.forename: Rachel
authors.initials: R
authors.lastname: Heery
authors.forename: Monica
authors.initials: M
authors.lastname: Duke
authors.forename: Michael
authors.initials: M
authors.lastname: Day
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D007255:Information Services