Data for Unbiased Clustering of Residues Undergoing Synchronous Motions in Proteins using NMR Spin Relaxation Data

Abstract

Carr-Purcell-Meiboom-Gill Relaxation Dispersion (CPMG-RD) experiments are highly effective for probing micro- to millisecond conformational exchange processes in proteins. By performing experiments at multiple magnetic field strengths , one can extract dynamic parameters such as exchange rates, population fractions, and chemical shift differences.

PySyncDyn is a comprehensive Python-based toolkit that automates the entire workflow from raw data processing to the generation of Dynamic Correlation (SyncDyn) maps. The workflow includes the calculation of effective transverse relaxation rates , pairwise fitting using the Carver-Richards model, generation of correlation maps, and computation of a SyncDyn Score that quantifies the extent of correlated dynamics across the protein. In addition, the Score2Pymol.py script allows visualization of these scores on the three-dimensional structure of the protein in PyMOL.