CING: an integrated residue-based structure validation program suite

摘要

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 () allows individual users to upload the NMR data and run a CING validation analysis.Electronic supplementary materialThe online version of this article (doi:10.1007/s10858-012-9669-7) contains supplementary material, which is available to authorized users.