Data Curation in Crystallography: Publisher Perspectives JISC Data Cluster Consultation Workshop CCLRC, Didcot, Oxon 10 October 2006.

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Presentation transcript:

Data Curation in Crystallography: Publisher Perspectives JISC Data Cluster Consultation Workshop CCLRC, Didcot, Oxon 10 October 2006

Crystal Structure reports - data-rich scientific articles 3-d 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

Data that inform the discussion Raw data (image plate, diffractometer, film) Primary data (structure factors) Derived data (six-dimensional structural model)

Spectrum of publications 1.Radical new knowledge of crystal/molecular structures (rare) 2.Radical new methods for solving/refining structures (rare) 3.Major contribution to understanding of chemical properties of one or a class of compounds (Acta Cryst. Section B) 4.Significant new information about a compound or group of related compounds (Acta Cryst. Section C) 5.Full description of a new structure (Acta Cryst. Section E) 6.Routine structure determination (Acta E/eBank/chemistry journal) 7.Partial/incomplete structure determination (chemistry journal/lab notebook)

At the edge of the spectrum… Supplementary data in chemistry journals Voluntary deposit with curated databases Institutional repositories (universities) Voluntary open-access subject repositories Crystallography service facilities Industrial and pharmaceutical companies Deposit of structure factors Total loss

Data publication at source Initiatives such as eBank are particularly valuable: Some prospect of longevity 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) Quality control indicators

Extending the scholarly publication paradigm Standard data formats (CIF) OAI-PMH DOI, openURL Standard metadata Links to all data Links to publication Rights Quality (checkCIF)

Biological macromolecules Similar considerations apply also to biological macromolecules, but community practice differs The Worldwide Protein Data Bank (Rutgers PDB, MSD-EBI, PDBj) is the recognised deposition site(s) for protein structures Need to capture routine structural-genomics-derived structures Policies for deposition of structure factors Streamlined publication in Acta Cryst. Section F