Grid-enabling an existing instrument-based national service

Recent work by the `CombeChem´ project together with the UK National Crystallography Service (NCS) has integrated the NCS into an e-Science environment. The existing high-throughput crystallography facility is enhanced by on-line feedback with the ability to monitor and steer diffraction experiments remotely. Security mechanisms are used to determine authorisation attributes and hence to allow user interaction at appropriate stages, together with access of a database recording the status of the submitted samples. The user can monitor the position of their samples, be alerted to all stages from submission to experiment and then analysis, visualise raw data as it is generated, be involved in the key decision-making during the parameterisation and initialization of the experiment and then track the data collection to ensure its successful completion. Results data are staged to a secure area and made available for download (either the raw diffraction data or a refined structure generated by NCS staff)