title: AQUA and PROCHECK-NMR: programs for checking the quality of protein structures solved by NMR.
abstract: The AQUA and PROCHECK-NMR programs provide a means of validating the geometry and restraint violations of an ensemble of protein structures solved by solution NMR. The outputs include a detailed breakdown of the restraint violations, a number of plots in PostScript format and summary statistics. These various analyses indicate both the degree of agreement of the model structures with the experimental dat, and the quality of their geometrical properties. They are intended to be of use both to support ongoing NMR structure determination and in the validation of the final results.
authors.affiliation: Department of Biochemistry and Molecular Biology, University College London, UK. roman@bsm.bioc.ucl.ac.uk
authors.forename: R A
authors.initials: RA
authors.lastname: Laskowski
authors.forename: J A
authors.initials: JA
authors.lastname: Rullmannn
authors.forename: M W
authors.initials: MW
authors.lastname: MacArthur
authors.forename: R
authors.initials: R
authors.lastname: Kaptein
authors.forename: J M
authors.initials: JM
authors.lastname: Thornton
mesh_terms: D000595:Amino Acid Sequence; D001426:Bacterial Proteins / Q000737:chemistry / Q000235:genetics; D004268:DNA-Binding Proteins / Q000737:chemistry / Q000235:genetics; D005069:Evaluation Studies as Topic; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry* / Q000235:genetics; D011786:Quality Control; D015203:Reproducibility of Results; D012984:Software; D012996:Solutions
chemical_list: D001426:Bacterial Proteins; D004268:DNA-Binding Proteins; D011506:Proteins; D012996:Solutions; C040330:histone-like protein HU, bacteria