Portal Design , Synchrotron and HPC Services in e-HTPX – A resource for High Throughput Protein Crystallography

The e-HTPX portal/hub has been designed to provide a single point of access for the coordination and remote execution of protein crystallography experiments. The portal acts as an access gateway and Web Service response hub to key synchrotron laboratory data collection facilities, and Grid accessible HPC services intended to aid the process of determining protein structures. The portal greatly simplifies experimental planning by first guiding the user through a compulsory sequence of Web Service communications with the synchrotron, and by providing an interface to input necessary data. The portal can also be used to monitor data collection experiments and access beam-line data. Two portal architectures have been designed in order to suit different research environment needs; a) the service-site portal, which is maintained by each synchrotron, offers a standard service for the majority clients and, b) the client-site portal, which can be installed at a client institution, and allows configuration and close integration of the portal functionality with a client institutional LIMS (Laboratory Information Management System). The client-site portal also places responsibility on the users for storage of their own, potentially sensitive data. Important to the e-HTPX high throughput services is the speedup and automation of data collection and processing. These requirements have been addressed with the application of HPC and the development of automated software designed to imitate the behaviour of an expert user on the synchrotron beam-line.