Ensemble structure refinement using CXMS data
As described in the paper:
Modeling protein excited-state structures from "over-length" chemical cross-links
Yue-He Ding, Zhou Gong, Xu Dong, Kan Liu, Zhu Liu, Chao Liu, Si-Min He, Meng-Qiu Dong and Chun Tang, J Biol Chem, 292,1187-1196 (2017)
What is Ensemble structure refinement using CXMS data
Here, we provide Xplor-NIH scripts (as well as other files needed for the calculation) of ensemble structure refinement using CXMS data for three multi-domain proteins including calcium-loaded calmodulin, N-terminal domain of enzyme I and glutamine-binding protein. The output files containing the ensemble structures were also in the ZIP file How to use nsemble structure refinement using CXMS data The refinement scripts using Xplor-NIH to perform the ensemble structure refinement calculations. Thus, the Xplor-NIH should be pre-installed, and you can run the script by the following command xplor –py cxms.py These scripts can be easily modified for ensemble structure refinement for the other protein systems.