title: Using more than 801 296 small-molecule crystal structures to aid in protein structure refinement and analysis.
abstract: The Cambridge Structural Database (CSD) is the worldwide resource for the dissemination of all published three-dimensional structures of small-molecule organic and metal-organic compounds. This paper briefly describes how this collection of crystal structures can be used en masse in the context of macromolecular crystallography. Examples highlight how the CSD and associated software aid protein-ligand complex validation, and show how the CSD could be further used in the generation of geometrical restraints for protein structure refinement.
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
authors.forename: Jason C
authors.initials: JC
authors.lastname: Cole
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
authors.forename: Ilenia
authors.initials: I
authors.lastname: Giangreco
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
authors.forename: Colin R
authors.initials: CR
authors.lastname: Groom
mesh_terms: D018360:Crystallography, X-Ray; D062126:Databases, Chemical; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries
keywords: Cambridge Structural Database; macromolecular crystallography; scripting