Double electron-electron resonance (DEER) structural study of the holo and apo states of calmodulin (dataset)

This file contains the DEER data, analysed DEER data and models that support Double electron-electron resonance (DEER) structural study of the holo and apo states of calmodulin by J. E. Lovett and co-workers.

The data is sorted into folders
chiLifeResults2024
DEER data
DeerAnalysis2022
DeerNetResults2024
Models_including_DeerRefiner

These folders have subfolders. The data for the different CaM variants are named with the position of the cysteine mutation (spin labelling site) as in the main paper. The exception is data associated with the IntFOLD7 model because here the model included the iniatiator Met so the numbers are moved on by one (e.g. CaM 34 110 becomes CaM 35 111.

In general AF refers to AlphaFold2, IF to IntFOLD7, DR to DEERefiner.

The chiLife files contain five columns, the first three are from the off-rotamer (chiLife) approach, the next is the rotamer library approach and the final is the accessible volume approach.

The DEER data is in Bruker format of .DSC and .DTA which can be read by the propreitery software and also with the free software EasySpin running in Matlab amongst other programmes. The .DSC contains the metadata and can be opened in a text editor.

The DeerNetResults which are output files from DeerNet were saved as Matlab .mat files and opened using load(“data filename.mat”) in Matlab.

All other data is in the form of ascii files with variable endings such as .pdb, .dat, .txt.