Table 1
Synoptic description of main databases in crystallography.
| Database/operator/URL | Subject area | No. structures | Founded | Operational model | Discussion | Reference |
|---|---|---|---|---|---|---|
| American Mineralogist Crystal Structure Database/Mineralogical Societies of America and Canada/ http://www.geo.arizona.edu/xtal-cgi/test | Minerals | >4000 mineral species | ca 2000 | Financed by National Science Foundation; data sets freely available | Section 5.3 | Downs & Hall-Wallace 2003 |
| Bilbao Crystallographic Server/U. Bilbao/ http://www.cryst.ehu.es/ | Properties of crystallographic symmetry groups | 1997 | Research grant funded; query results and software utilities available free of charge | Section 5.3 | Aroyo et al. 2006 | |
| Cambridge Structural Database (CSD)/Cambridge Crystallographic Data Centre/ https://www.ccdc.cam.ac.uk | Chemical crystallography: organic and metal–organic compounds | >875,000 | 1965 | Revenue received for value-added services and software from individual subscribers, national licences etc.; individual data sets freely available | Section 2.2 | Groom et al. 2016 |
| Crystallography Open Database/ http://www.crystallography.net/ | Chemical crystallography: organic, inorganic, metal–organic compounds and minerals, excluding biopolymers | >376,000 | 2003 | Mixed funding model (project, community and commercial user supported); data sets freely available | Section 2.1 | Gražulis et al. 2009 |
| CrystMet/Toth Information Systems Inc | Metals and intermetallics | >172,000 | 1960 | Commercial; sells copyrighted database of critically evaluated data | Section 5.2 | White et al. 2002 |
| Incommensurate Structure Database/U. Bilbao/ http://webbdcrista1.ehu.es/incstrdb/ | Incommensurate and modulated structures | >140 | Research grant funded; data sets available free of charge | Section 5.3 | ||
| Inorganic Crystal Structure Database/FIZ-Karlsruhe/ https://icsd.fiz-karlsruhe.de | Inorganic compounds | >187,000 | 1978 | Revenue received for licensed access to data through copyrighted user interface | Section 5.1 | Belsky et al. 2002 |
| Magnetic Structures/U. Bilbao/ http://webbdcrista1.ehu.es/magndata/ | Magnetic structures (commensurate and incommensurate) | >400 | Research grant funded; data sets available free of charge | Section 5.3 | Gallego et al. 2016 | |
| Mincryst/Institute of Experimental Mineralogy/Russian Academy of Sciences/ http://database.iem.ac.ru/mincryst/ | Minerals and their structural analogues | >9800 | 1997 | Financed by Russian Foundation of Basic Research; data sets freely available | Section 5.3 | |
| Nucleic Acids Database/Rutgers U./ http://ndbserver.rutgers.edu/ | Nucleic acids | >8800 | 1992 | Grant funded; data sets freely available | Narayanan et al. 2013 | |
| Powder Diffraction File/International Centre for Diffraction Data/ http://www.icdd.com/ | Materials science (material identification and characterization) | >890,000 diffraction patters, >330,000 crystal structures | 1941 | Non-profit database organization; receives no funding. Provides grants for targeting entries not available in open literature. Revenue from value added database/software sales | Section 3.1 | Faber & Fawcett 2002 |
| Protein Data Bank/WorldWide PDB/ http://www.pdb.org/ | Biological macromolecules | ~120,000 | 1971 | Grant-funded international partner organization.*Data sets freely available | Section 4.1 | Berman et al. 2003 |
[i] *Funding sources for the wwPDB include: RCSB PDB is supported by NSF (DBI-1338415), NIH, DOE; PDBe by EMBL-EBI, Wellcome Trust (75968, 88944, 104948), BBSRC (BB/G022577/1, BB/J007471/1, BB/K016970/1, BB/K020013/1, BB/M013146/1, BB/M011674/1, BB/M020347/1, BB/M020428/1), EU (284209, 675858) and MRC (MR/L007835/1); PDBj and PDBj-BMRB by JST-NBDC, BMRB by NIGMS (GM109046).
Figure 1
The COD search result interface and structure view page.
Figure 2
Powder Diffraction File entry with archived raw data.