Title | CING: an integrated residue-based structure validation program suite. |
Publication Type | Journal Article |
Year of Publication | 2012 |
Authors | Doreleijers, 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 |
Journal | J Biomol NMR |
Volume | 54 |
Issue | 3 |
Pagination | 267-83 |
Date Published | 2012 Nov |
ISSN | 1573-5001 |
Keywords | Models, 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. |
DOI | 10.1007/s10858-012-9669-7 |
Alternate Journal | J. Biomol. NMR |
PubMed ID | 22986687 |
PubMed Central ID | PMC3483101 |
Grant List | BB/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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