title: CING: an integrated residue-based structure validation program suite.
abstract: We present a suite of programs, named CING for Common Interface for NMR Structure Generation that provides for a residue-based, integrated validation of the structural NMR ensemble in conjunction with the experimental restraints and other input data. External validation programs and new internal validation routines compare the NMR-derived models with empirical data, measured chemical shifts, distance- and dihedral restraints and the results are visualized in a dynamic Web 2.0 report. A red-orange-green score is used for residues and restraints to direct the user to those critiques that warrant further investigation. Overall green scores below ~20 % accompanied by red scores over ~50 % are strongly indicative of poorly modelled structures. The publically accessible, secure iCing webserver ( https://nmr.le.ac.uk ) allows individual users to upload the NMR data and run a CING validation analysis.
authors.affiliation: CMBI, Radboud University Medical Centre, Geert Grooteplein 26-28, 6525 GA Nijmegen, The Netherlands.
authors.forename: Jurgen F
authors.initials: JF
authors.lastname: Doreleijers
authors.forename: Alan W
authors.initials: AW
authors.lastname: Sousa da Silva
authors.forename: Elmar
authors.initials: E
authors.lastname: Krieger
authors.forename: Sander B
authors.initials: SB
authors.lastname: Nabuurs
authors.forename: Christian A E M
authors.initials: CA
authors.lastname: Spronk
authors.forename: Tim J
authors.initials: TJ
authors.lastname: Stevens
authors.forename: Wim F
authors.initials: WF
authors.lastname: Vranken
authors.forename: Gert
authors.initials: G
authors.lastname: Vriend
authors.forename: Geerten W
authors.initials: GW
authors.lastname: Vuister
mesh_terms: D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D015203:Reproducibility of Results; D012984:Software; D014584:User-Computer Interface
chemical_list: D011506:Proteins