CING: an integrated residue-based structure validation program suite.

TitleCING: an integrated residue-based structure validation program suite.
Publication TypeJournal Article
Year of Publication2012
AuthorsDoreleijers, J. F., A. W. Sousa da Silva, E. Krieger, S. B. Nabuurs, C. A. E. M. Spronk, T. J. Stevens, W. F. Vranken, G. Vriend, and G. W. Vuister
JournalJ Biomol NMR
Volume54
Issue3
Pagination267-83
Date Published2012 Nov
ISSN1573-5001
KeywordsModels, Molecular, Nuclear Magnetic Resonance, Biomolecular, Protein Conformation, Proteins, Reproducibility of Results, Software, User-Computer Interface
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.

DOI10.1007/s10858-012-9669-7
Alternate JournalJ. Biomol. NMR
PubMed ID22986687
PubMed Central IDPMC3483101
Grant ListBB/D006384/1 / / Biotechnology and Biological Sciences Research Council / United Kingdom
BB/H004130/1 / / Biotechnology and Biological Sciences Research Council / United Kingdom
BB/J007897/1 / / Biotechnology and Biological Sciences Research Council / United Kingdom
BB/K002015/1 / / Biotechnology and Biological Sciences Research Council / United Kingdom
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