Synthetic test data set for DEER spectroscopy based on T4 lysozyme
Edwards, Thomas H.
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This test set was developed as part of the 2018 publication in J. Magn. Reson., "Optimal Tikhonov Regularization for DEER Spectroscopy." Using scripts adapted from the Matlab toolbox MMM, the PDB ID structure 2LZM (T4 lysozyme) was in silico labeled at every accessible amino acid using the rotamer library R1A_298K_UFF_216_r1_CASD for the MTSSL spin label. The resulting pairwise distance distributions between each pair of labels was calculated, resulting in 5622 distance distributions. From these, 621030 synthetic DEER data traces were simulated. The test set includes DEER data spanning the range of experimentally reasonable noise levels, truncation lengths, time-step sizes, and underlying distribution characteristics.
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