Does open data better serve the crystallographic community?

The many crystallographic databases, PDB, CSD, ICSD, CRYSTMET, ICDD, AMCSD, NDB, etc. are invaluable tools in crystallography. Essential uses for these tools are too numerous to list.

Unfortunately, many researchers do not have access to some of these data collections (open access being ensured for PDB, AMCSD and NDB only), which is detrimental to making good science (reviewers of crystallography papers may not be able to perform a correct evaluation, chemists will try to republish already known structures, etc). Further, the delays between publication and distribution of structures can be quite long, reducing the value of the tools for recent results. Following the ideal PDB, AMCSD and NDB models, the Crystallography Open Database (COD) wishes to establish a public domain Web repository and index for published and unpublished structural results (inorganic and organic, excluding proteins and nucleic acids covered by PDB and NDB). The COD advisory board members wish to open a discussion within the community of crystallographers on how this can best be accomplished.

We would like to see crystallographers deposit CIFs with the COD prior to publication, with the understanding that this disclosure should not be considered 'prior publication' when a paper is prepared for journal publication.

We would like to see the IUCr provide copies of CIFs for published papers to the COD, as the IUCr does with the other crystallographic databases. If this would endanger IUCr journal revenues, an alternative would be to only allow the COD to include information on recent structures in the COD indices for some period after publication. During this period, the COD would provide an URL pointer to the CIF on the IUCr site, where access could be restricted to journal subscribers. An outside organization of volunteers would bring new ideas for locating structural information, beyond what the IUCr can afford to develop internally for searching the IUCr’s collection of CIFs. These innovations will be available to the established databases, strengthening their tools as well. For instance, an increasing COD subset is devoted to CIFs of predicted crystal structures (zeolites, etc).

If the IUCr takes a direct stance on open access to crystallographic data, we think this will establish the ethical standards for structure disclosure within the field, this can be used to encourage non-IUCr journals to also offer similar access.

Armel Le Bail on behalf of the COD Advisory Board