Abstract
The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.
Highlights
The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures
The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines
Peptides and polysaccharides of up to 24 residues and mono, di- and tri-nucleotides are included in the CSD, higher oligomers are covered by the Nucleic Acids Database (Coimbatore Narayanan et al, 2014) with the Protein Data Bank (PDB; Berman et al, 2000) curating and sharing structural data of larger biological macromolecules
Summary
The ongoing stewardship of the Cambridge Structural Database (CSD) has been the core activity of the Cambridge Crystallographic Data Centre (CCDC) since its inception in 1965. Peptides and polysaccharides of up to 24 residues and mono-, di- and tri-nucleotides are included in the CSD, higher oligomers are covered by the Nucleic Acids Database (Coimbatore Narayanan et al, 2014) with the Protein Data Bank (PDB; Berman et al, 2000) curating and sharing structural data of larger biological macromolecules. A single archive of all structures allows crystallographers to avoid the inadvertent redetermination of structures and provides a mechanism by which they can archive the output of their work at a specialist data centre for their own future use It allows for the easy sharing of their work, massively increasing their sphere of influence. Perhaps the most quantitative assessment that can be made of the value of the resource is that the previous published description of the CSD (Allen, 2002), which this article supersedes, has received over 10 000 citations
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