Department of Chemistry, York Structural Biology Laboratory, University of York, York, UK.
Protein Sci. 2021 Jan;30(1):93-107. doi: 10.1002/pro.3955. Epub 2020 Oct 19.
Iris validation is a Python package created to represent comprehensive per-residue validation metrics for entire protein chains in a compact, readable and interactive view. These metrics can either be calculated by Iris, or by a third-party program such as MolProbity. We show that those parts of a protein model requiring attention may generate ripples across the metrics on the diagram, immediately catching the modeler's attention. Iris can run as a standalone tool, or be plugged into existing structural biology software to display per-chain model quality at a glance, with a particular emphasis on evaluating incremental changes resulting from the iterative nature of model building and refinement. Finally, the integration of Iris into the CCP4i2 graphical user interface is provided as a showcase of its pluggable design.
Iris 验证是一个 Python 包，用于以简洁、可读和交互的方式表示整个蛋白质链的全面残基验证指标。这些指标可以由 Iris 计算，也可以由第三方程序（如 MolProbity）计算。我们表明，蛋白质模型中需要注意的部分可能会在图表上的指标中产生波动，立即引起建模者的注意。Iris 可以作为独立工具运行，也可以插入到现有的结构生物学软件中，以便一目了然地显示每链模型的质量，特别强调评估由于模型构建和细化的迭代性质而导致的增量变化。最后，将 Iris 集成到 CCP4i2 图形用户界面中，展示了其可插拔设计。
