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Crystallography Resources @ Caltech: Cambridge Structural Database (CSD)

A guide to resources available at Caltech - these are discussed in the Crystallography Resources Library Instruction class. This resource list was originally compiled by Dana Roth.

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About the Cambridge Structural Database (CSD)

The Cambridge Structural Database (CSD), maintained by the Cambridge Crystallographic Data Centre (CCDC), contains structural information on carbon-containing small molecules (<1000 atoms) and structures including organics, compounds of main group elements, organometallics, and metal complexes. The CSD is retrospective back to 1923, is updated with over 40,000 structures every year, and is the official depository for crystal structure data for more than 50 journals. All information is abstracted from primary journals and associated supplementary information in both hard-copy and electronic forms. Each CSD entry contains bibliographic information for the source of the structure, crystal data, chemical properties, experimental data, and a structural diagram along with a 3D visualizer.

Biological Molecules

The CSD contains the crystal structures of the major and minor amino acids and numerous small peptides (see Acta Cryst. D 2002, D58, 879-888), and is a very convenient way to search for structural characterized (non-protein) peptides according to their amino acid sequence. The CSD has recently increased the size limit for polymeric compounds to < 25 residues. Higher oligomers are covered by the Protein Data Bank (see Acta Cryst. D 2002, D58, 899-907). The CSD covers mono-, di- and tri-nucleotides; higher oligomers are covered by the Nucleic Acids Database (see: Acta Crvst. D 2002, D58, 889-898).

Accessing the CSD via Desktop Client installation

The Caltech Library pays an annual license to make the CSD-Enterprise software suite available to all Caltech faculty, students and staff with a current IMSS / access.caltech login. Instructions on downloading the CSD are available from the IMSS software license site for those who wish to install and run it on their own workstations. Versions are available for Windows, Mac OS X, and Linux.

The licensing of the CSD changed in 2020. Starting with the 2020.3 release, annual reinstalls of the software will NOT be necessary going forward. The base version of the CSD will be the 2020.3 version, which incorporates a new software licensing system and software updating system.

If you are an existing user, you should be able to update as needed and use the current activation key if prompted. You may need to sync your machine with the CSD license server so that your machine knows what the new expiration date is. If you have issues with this process, it is recommended you uninstall any older versions and install the latest version.

CSD Portfolio software suites requirements and supported platforms

Access Structures / WebCSD

Access Structures / WebCSD

Access Structures is the CCDC’s and FIZ Karlsruhe’s free service to view and retrieve structures. This includes searching the CSD Teaching Database.

Note that the Simple Search is freely available. At this time, to use the Structure Search, Unit Cell Search, or Formula Search, you must be on-campus or logged into the VPN. Access via OpenAthens is not yet supported.