{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,4]],"date-time":"2026-04-04T06:02:14Z","timestamp":1775282534321,"version":"3.50.1"},"reference-count":31,"publisher":"Oxford University Press (OUP)","issue":"22","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2011,11,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>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.<\/jats:p>\n               <jats:p>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.<\/jats:p>\n               <jats:p>Contact: \u00a0leonard@esrf.fr; martin.walsh@diamond.ac.uk<\/jats:p>","DOI":"10.1093\/bioinformatics\/btr535","type":"journal-article","created":{"date-parts":[[2011,9,25]],"date-time":"2011-09-25T00:18:39Z","timestamp":1316909919000},"page":"3186-3192","source":"Crossref","is-referenced-by-count":169,"title":["ISPyB: an information management system for synchrotron macromolecular crystallography"],"prefix":"10.1093","volume":"27","author":[{"given":"Solange","family":"Delageni\u00e8re","sequence":"first","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Patrice","family":"Brenchereau","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Ludovic","family":"Launer","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Alun W.","family":"Ashton","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Ricardo","family":"Leal","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"St\u00e9phanie","family":"Veyrier","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Jos\u00e9","family":"Gabadinho","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Elspeth J.","family":"Gordon","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Samuel D.","family":"Jones","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Karl Erik","family":"Levik","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Se\u00e1n M.","family":"McSweeney","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"St\u00e9phanie","family":"Monaco","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Max","family":"Nanao","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Darren","family":"Spruce","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Olof","family":"Svensson","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Martin A.","family":"Walsh","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"},{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]},{"given":"Gordon A.","family":"Leonard","sequence":"additional","affiliation":[{"name":"1 European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38043 Grenoble, France, 2MRC-France (BM14), c\/o ESRF, BP 220, 38043 Grenoble, France,3Science Division, Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom and 4EMBL-Grenoble, 6 Rue Jules Horowitz, 38042 Grenoble, France"}]}],"member":"286","published-online":{"date-parts":[[2011,9,24]]},"reference":[{"key":"2023012511332616800_B1","article-title":"Portal design, Synchrotron and HPC services in e-HTPX \u2013 A resource for High Throughput Protein Crystallography","volume-title":"Proceedings of the UK e-Science All Hands Meeting 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Biophys. Mol. Biol."},{"key":"2023012511332616800_B4","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The Protein Data Bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"2023012511332616800_B5","doi-asserted-by":"crossref","first-page":"1162","DOI":"10.1107\/S0907444906032859","article-title":"High-throughput sample handling and data collection at synchrotrons: embedding the ESRF into the high-throughput gene-to-structure pipeline.Acta Crystallogr","volume":"D62","author":"Beteva","year":"2006","journal-title":"D Biol. Crystallogr."},{"key":"2023012511332616800_B6","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1107\/S0907444909054961","article-title":"Optimization of data collection taking radiation damage into account.Acta Crystallogr","volume":"D66","author":"Bourenkov","year":"2010","journal-title":"D Biol. 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