Ensemble structure refinement using CXMS data

  • Posted on: 22 July 2020
  • By: liuk

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)

Contact: tanglab@wipm.ac.cn

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.

Resource files: 
File CaM.tar9.38 MB
File EIN.tar15.23 MB
File QBP.tar40.24 MB