|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|
|Date Published||2012 Nov|
|Keywords||Models, Molecular, Nuclear Magnetic Resonance, Biomolecular, Protein Conformation, Proteins, Reproducibility of Results, Software, User-Computer Interface|
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.
|Alternate Journal||J. Biomol. NMR|
|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
CING: an integrated residue-based structure validation program suite.