CMBI, Radboud University Medical Centre, Geert Grooteplein 26-28, 6525 GA Nijmegen, The Netherlands.
J Biomol NMR. 2012 Nov;54(3):267-83. doi: 10.1007/s10858-012-9669-7. Epub 2012 Sep 18.
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.
我们提出了一套名为 CING（用于 NMR 结构生成的通用接口）的程序，它提供了基于残基的、综合的结构 NMR 整体验证，结合了实验约束和其他输入数据。外部验证程序和新的内部验证例程将 NMR 衍生模型与经验数据、测量的化学位移、距离和二面角约束进行比较，结果以动态 Web 2.0 报告的形式可视化。使用红-橙-绿评分来表示残基和约束，以指导用户关注那些需要进一步研究的批评。整体绿色评分低于20%，同时红色评分高于50%，强烈表明结构建模较差。公共访问、安全的 iCing Web 服务器（https://nmr.le.ac.uk）允许单个用户上传 NMR 数据并运行 CING 验证分析。
