CING: an integrated residue-based structure validation program suite
SourceJournal of Biomolecular Nmr, 54, 3, (2012), pp. 267-283
Article / Letter to editor
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Journal of Biomolecular Nmr
SubjectBioinformatics; Biophysical Chemistry; NCMLS 6: Genetics and epigenetic pathways of disease; NCMLS 7: Chemical and physical biology
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.
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