Crystallographic data

• Crystollographic data falls into two different camps which (so far) have opposite characteristics.

• The premier large-molecule crystallographic database is the Protein Data Bank. This database, maintained by both Brookhaven National Laboratory (BNL) and European Bioinformatics Institute (EBI) has been and extremely effective tool for collecting and disseminating protein crystal structures world-wide. The PDB format, while technically primitive, is universally used and understood for large molecule structure manipulation. One concern is that BNL appears to have recently lost the contract for PDB maintenance to Rutgers, we'll see what happens next.

• The definitive small-molecule crystallographic database is the Cambridge Structural Database (CSD). While of excellent technical quality, the scientific utilization of this database has been poor because it has been distributed only with homegrown informatics programs and that under very restrictive conditions. However, there are some indications that this situation may improve in the future.

• From a theoretical informatics POV, crystallographic data is naturally represented as a molecular property and presents few challenges to integration. In practice, non-technical (political) aspects control the utilization of such data, for better or worse.

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