CING: an integrated residue-based structure validation program suite

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

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Molecular
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Protein Conformation
  • Proteins / chemistry*
  • Reproducibility of Results
  • Software*
  • User-Computer Interface

Substances

  • Proteins