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.
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.
Authors: Ana Camara-Artigas; Emilia Ortiz-Salmeron; Montserrrat Andujar-Sánchez; Julio Bacarizo; Jose Manuel Martin-Garcia Journal: Acta Crystallogr F Struct Biol Commun Date: 2016-08-26 Impact factor: 1.056
Authors: Fiyinfoluwa A Adesioye; Thulani P Makhalanyane; Surendra Vikram; Bryan T Sewell; Wolf-Dieter Schubert; Don A Cowan Journal: Appl Environ Microbiol Date: 2018-04-02 Impact factor: 4.792
Authors: Dieter K Schneider; Wuxian Shi; Babak Andi; Jean Jakoncic; Yuan Gao; Dileep K Bhogadi; Stuart F Myers; Bruno Martins; John M Skinner; Jun Aishima; Kun Qian; Herbert J Bernstein; Edwin O Lazo; Thomas Langdon; John Lara; Grace Shea-McCarthy; Mourad Idir; Lei Huang; Oleg Chubar; Robert M Sweet; Lonny E Berman; Sean McSweeney; Martin R Fuchs Journal: J Synchrotron Radiat Date: 2021-02-25 Impact factor: 2.616
Authors: Sandor Brockhauser; Olof Svensson; Matthew W Bowler; Max Nanao; Elspeth Gordon; Ricardo M F Leal; Alexander Popov; Matthew Gerring; Andrew A McCarthy; Andy Gotz Journal: Acta Crystallogr D Biol Crystallogr Date: 2012-07-17