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ISPyB: an Information Management System for Synchrotron Macromolecular Crystallography

DOI: 10.1093/bioinformatics/btr535 DOI Help

Authors: S. Delageniere (1European Synchrotron Radiation Facility) , P. Brenchereau (1European Synchrotron Radiation Facility) , L. Launer (MRC-France) , Alun Ashton (Diamond Light Source) , R. Leal (European Synchrotron Radiation Facility) , S. Veyrier (European Synchrotron Radiation Facility) , J. Gabadinho (European Synchrotron Radiation Facility) , E. J. Gordon (European Synchrotron Radiation Facility) , S. D. Jones (European Synchrotron Radiation Facility) , K. E. Levik (Diamond Light Source) , S. M. Mcsweeney (European Synchrotron Radiation Facility) , S. Monaco (European Synchrotron Radiation Facility) , M. Nanao (EMBL-Grenoble) , D. Spruce (European Synchrotron Radiation Facility) , O. Svensson (European Synchrotron Radiation Facility) , M. A. Walsh (Diamond Light Source) , G. A. Leonard (European Synchrotron Radiation Facility)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Bioinformatics , VOL 27 (22)

State: Published (Approved)
Published: September 2011

Abstract: Motivation: Individual research groups now analyze thousands of samples per year at synchrotron macromolecular crystallography (MX) resources. The efficient management of experimental data is thus essential if the best possible experiments are to be performed and the best possible data used in downstream processes in structure determination pipelines. Information System for Protein crystallography Beamlines (ISPyB), a Laboratory Information Management System (LIMS) with an underlying data model allowing for the integration of analyses down-stream of the data collection experiment was developed to facilitate such data management.Results: ISPyB is now a multisite, generic LIMS for synchrotron-based MX experiments. Its initial functionality has been enhanced to include improved sample tracking and reporting of experimental protocols, the direct ranking of the diffraction characteristics of individual samples and the archiving of raw data and results from ancillary experiments and post-experiment data processing protocols. This latter feature paves the way for ISPyB to play a central role in future macromolecular structure solution pipelines and validates the application of the approach used in ISPyB to other experimental techniques, such as biological solution Small Angle X-ray Scattering and spectroscopy, which have similar sample tracking and data handling requirements.

Subject Areas: Biology and Bio-materials, Technique Development, Chemistry


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