Publication standards for crystal structures

Taken from http://www.iucr.org

In recent years, awareness of the need for effective management, deposition and validation of research data has been growing amongst national science policy makers, funding bodies, and publishers, database managers and librarians. The September 2009 Nature editorial, "Data's shameful neglect" , reinforced the need for integrating publications and supporting data as a full record of the outcome of a research project.

Crystallography has long led the field in this respect. The routine sharing of structure models, and the structure-factor data from which they were derived, has been second nature to small-molecule crystallographers since the birth of the subject. In more recent decades, the growing field of biological macromolecular crystallography has adopted policies that balance the desire for privileged use of a hard-won data set against the benefits to the wider community of its early dissemination. With high-quality curated databases such as the Cambridge Structural Database and the Protein Data Bank, central archives exist with comprehensive holdings of carefully validated data. The journals of the IUCr have routinely made freely available structure models and structure factors, in the form of standard machine-readable data files since the mid-1990s.

However, more can yet be done. In the area of small-unit-cell crystallography (inorganic structures, organic and organometallic small molecules), not all journals that publish crystal structures yet require authors to deposit their structure factors; and not all structural models are technically reviewed for consistency and chemical reasonableness, using for example the validation routines employed in the IUCr checkCIF service.

In an effort to encourage best practice in data validation and deposition, the IUCr President and the Editor-in-Chief of the IUCr journals have sent
a letter to publishers and editors of journals reporting such crystal structure determinations. This letter invites wholehearted participation in a programme of encouraging authors to provide machine-readable CIF and structure-factor files for every submitted structure, and to make full use of services such as checkCIF to avoid errors and ensure the quality of the reported science.


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