Sources of Crystallographic Data

Two major requirements for meaningful comparisons of three-dimensional structures for statistical analysis are  

ready access to the three-dimensional coordinates of all the appropriate 

The Protein Data Bank (PDB) [5] is a computerized archive for the three-dimensional structural data on biological macromolecules - proteins and nucleic acids. Each protein structure reported has an identifying code (IDCODE), a header record containing useful information on the protein such as the name and source of the protein and the resolution of the structure, together with a series of references to published articles on the protein. Data are included on the refinement methods used, such as the programs used, the R value, the number of Bragg reflections, the root-mean-square deviations of the bond lengths and 

The Inorganic Crystal Structure Database (ICSD) [7] contains information on all compounds containing at least one nonmetallic element but no C-C or C-H bonds (because these are covered by the CSD). Each reported crystal structure has a separate entry. Information provided in the database includes the chemical name, phase designation, unit cell dimensions, density, space group, and the oxidation state of the elements. Atomic information includes three-dimensional coordinates. Also listed are the R value, temperature, pressure, method of measurement and the full journal reference. 

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Reference 2 - source of crystallographic data if different from the source of diffraction data ... 

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