1. Publisher perspective eBank/R4L/SPECTRa Joint Consultation Workshop London Metropole Hotel 20 October 2006

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

3. IUCr publishing operations Journals –Acta Crystallographica Section A, 6 issues, 700 pp. –Acta Crystallographica Section B, 6 issues, 1000 pp. –Acta Crystallographica Section C, 12 issues, 1500 pp. –Acta Crystallographica Section D, 12 issues, 1800 pp. –Acta Crystallographica Section E, 12 issues, 8000 pp. –Acta Crystallographica Section F, 12 issues, 1200 pp. –Journal of Applied Crystallography, 6 issues, 1100 pp. –Journal of Synchrotron Radiation, 6 issues, 600 pp. Online services –Crystallography Journals Online, 70000 articles, 250000 pages –World Directory of Crystallographers –checkCIF –International Tables Online

4. Crystal structure reports - data-rich scientific articles 3D positional coordinates Atomic motions Molecular geometry Chemical bonding Crystal packing Chemical behaviour arising from structure Two dedicated IUCr journals: Acta Cryst. C, E Important part of scientific discussion in many other titles: Acta Cryst. B, D, F Journal and data publication is integrated

5. IUCr as a data publisher Raw data (image plate, film) Primary data (structure factors) Derived data (structural model) 1948-1970s xPrint 1970s-1991 xMicrofilmPrint 1991-1995 xMicrofilmCIF 1995 to date xCIF Future Archive CIF The IUCr data archive consists of approximately 25000 primary and 25000 derived data sets

6. Journal and data publication is integrated

7. All data sets are checked http://checkcif.iucr.org

8. All data sets have DOIs

9. Other practices Links are provided to structural data –Protein Data Bank entries –Nucleic Acid Database entries –Cambridge Structural Database summaries –Future: Other structural databases Federated data repositories Data are automatically deposited with the main crystallographic databases

10. What happens elsewhere Supplementary data in chemistry journals –data may or may not be held by the journal –CIFs may or may not be compliant –substantial effort may be necessary to harvest data for crystallographic databases Voluntary deposit with crystallographic databases –coverage may be patchy Industrial and pharmaceutical companies Deposit of structure factors Total loss

11. Data publication at source Initiatives such as eBank are particularly valuable: Some prospect of longevity especially when federated Use of common protocols/federation Address domain-specific concerns Large enough (as federated entities) to discuss special arrangements for archiving (including with publishers) Comprehensive within user base (does not rely on voluntary action) Facilitate transfer of data to curated databases and journals

12. Important features Standard data formats (CIF) OAI-PMH DOI, openURL Standard metadata Links to all data Two-way links to publication Rights Quality (checkCIF)

13. Ways in which the IUCr can help Short term Continue to consult on metadata specification 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