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J Biomol NMR. 2012 Nov;54(3):267-83. doi: 10.1007/s10858-012-9669-7. Epub 2012 Sep 18.

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

Author information

1
CMBI, Radboud University Medical Centre, Geert Grooteplein 26-28, 6525 GA Nijmegen, The Netherlands.

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.

PMID:
22986687
PMCID:
PMC3483101
DOI:
10.1007/s10858-012-9669-7
[Indexed for MEDLINE]
Free PMC Article
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