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Springer (part of Springer Nature), Journal of Biomolecular NMR, 3(54), p. 267-283

DOI: 10.1007/s10858-012-9669-7

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CING: an integrated residue-based structure validation program suite

Journal article published in 2012 by Jurgen F. Doreleijers, Sousa da Silva Aw, Alan W. Sousa da Silva, Elmar Krieger, Sander B. Nabuurs, Christian A. E. M. Spronk, Tim J. Stevens ORCID, Wim F. Vranken, Gert Vriend, Geerten W. Vuister
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.