Bringing crystal structures to life in the scientific literature

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Bringing crystal structures to life in the scientific literature
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Leibniz Universität Hannover (LUH)
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Crystallographic research frequently involves determination of three-dimensional crystal lattices or molecular structures by diffraction techniques. The adoption of a standard computer-interpretable data description by the International Union of Crystallography (IUCr) has allowed the development of new workflows for its scientific journals. These result in a tight integration of scientific articles with the actual data and metadata that underpin the results that they discuss. Data validation is an integral (and largely automatic) part of the peer review procedure for IUCr journals; the structural models can be visualised directly while reading the published article, and can be used as the basis for interactive database searches and queries. The journals also link and transfer data to curated domain-wide structural databases such as the Protein Data Bank, Cambridge Structural Database and Inorganic Crystal Structure Database. For short structural articles, the actual data files, annotated with the text of the discussion, actually form the submission medium, and tools have been created to allow easy authoring and the creation of interactive molecular graphics.
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