Crystallography and Databases

Ian Bruno; Saulius Gražulis; John R Helliwell; Soorya N Kabekkodu; Brian McMahon; John Westbrook

doi:10.5334/dsj-2017-038

Crystallography and Databases

Authors

Ian Bruno Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ https://orcid.org/0000-0003-4901-9936
Saulius Gražulis Vilnius University Institute of Biotechnology, Sauletekio al. 7, LT-10257 Vilnius https://orcid.org/0000-0002-7928-5218
John R Helliwell School of Chemistry, University of Manchester, M13 9PL https://orcid.org/0000-0002-0520-7540
Soorya N Kabekkodu International Centre for Diffraction Data, 12 Campus Boulevard, Newtown Square, PA 19073
Brian McMahon International Union of Crystallography, 5 Abbey Square, Chester CH1 2HU https://orcid.org/0000-0003-0391-0002
John Westbrook Department of Chemistry and Chemical Biology, Research Collaboratory for Structural Bioinformatics Protein Data Bank, Center for Integrative Proteomics Research, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, Piscataway, NJ 08854 https://orcid.org/0000-0002-6686-5475

DOI:

https://doi.org/10.5334/dsj-2017-038

Keywords:

crystallography, structural science, curated databases, data exchange standard, crystallographic information file

Abstract

Crystallographic databases have existed as electronic resources for over 50 years, and have provided comprehensive archives of crystal structures of inorganic, organic, metal–organic and biological macromolecular compounds of immense value to a wide range of structural sciences. They thus serve a variety of scientific disciplines, but are all driven by considerations of accuracy, precise characterization, and potential for search, analysis and reuse. They also serve a variety of end-users in academia and industry, and have evolved through different funding and licensing models. The diversity of their operational mechanisms combined with their undisputed value as scientific research tools gives rise to a rich ecosystem. A session at SciDataCon2016 gave an overview of the largest extant crystallographic databases and their current activities and plans for the future. This review summarizes these presentations and considers them alongside other players in the field, demonstrating their variety, versatility and focus on quality and usefulness.

Author Biography

John R Helliwell, School of Chemistry, University of Manchester, M13 9PL

Emeritus Professor of Structural Chemistry (since August 2011); FInstP; FRSC; FSocBiol. DSc Physics

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Published

2017-08-07

Issue

Vol. 16 (2017)

Section

Reviews

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