1. Crystallographic Data Publication at Source International Union of Crystallography Peter R. Strickland and Brian McMahon IUCr 5 Abbey Square Chester CH1 2HU bm@iucr.org Crystal Grid Workshop University of Southampton Thursday 16 September 2004

2. International Union of Crystallography u International Scientific Union (ICSU) u Publisher: 7 (8) primary research journals, of which 2 (3) predominantly report crystal structures u Commission on Journals u Fosters cooperation between public curated databases (CCDC, ICSD, PDB, CrystMet, ICDD…) u Committee on Crystallographic Databases u Promotes data exchange standards (CIF, mmCIF, CBF/imgCIF…) u Committee on the Maintenance of the CIF Standard (COMCIFS) u Representatives on ICSTI and CODATA u Committee on Electronic Publication, Dissemination and Storage of Information

3. Objectives u Support availability of data to public domain u Quality assurance: validation and audit reports (‘checkCIF’) u Promote use of data exchange standards u Facilitate transfer of data to curated databases and journals u Provide bidirectional links between data and publications u Information discovery – distributed search/retrieval mechanisms u Ensure long-term preservation and access u Model for other subject-centric aggregators/value adders u Complementary to institutional/national efforts

4. http://checkcif.iucr.org

6. Metadata requirements (1): High-level resource discovery u Branch of science: crystallography, chemistry, materials u Nature of data set: crystal structure determination u Type of experiment: single-crystal, powder, electron diffraction u Experimental parameters: rotating-anode, area detector u Type of compound: inorganic, organic, metal-organic, protein u Purpose of study: full structure determination, phase transition, characterisation/identification, phasing, calibration u Identification: compound name, formula u Description of associated data files: images, structure factors, validation reports, refinement restraints, structure model u Intellectual property rights

7. Metadata requirements (2): Crystal structure characterisation Suggestion for a minimum common data set for small- molecule structures: Data items that are necessary to be able to generate a checkCIF report

8. Ways in which IUCr can help Short term u Expose journal articles and CIFs via OAI-PMH u Collaborate on metadata specification u Advocacy through Committee on Crystallographic Databases, CODATA Longer term  Provide web index to data ‘publishers’ such as eBank  Validation analysis (checkCIF etc.)  Search engine  Mirror/archive content