Computational Data Supporting Molecular Dynamics Investigation of SPRTN Conformational Dynamics

This dataset contains computational data supporting the molecular dynamics investigation of the conformational dynamics of the DNA–protein crosslink repair protease SPRTN. The dataset includes molecular dynamics trajectories and associated structural and analytical data for SPRTN systems representing apo, ubiquitin-bound, and dimeric states. Three independent 500 ns molecular dynamics simulations were performed for each system. The deposited data include trajectory-derived structural analyses, including root-mean-square deviation (RMSD), radius of gyration (Rg), root-mean-square fluctuation (RMSF), and solvent-accessible surface area (SASA), together with the corresponding analysis outputs used to generate the figures and tables reported in the associated manuscript. The dataset is intended to facilitate reproducibility, independent analysis, and reuse of the computational results presented in the associated study. The deposited files include the simulation and analysis data necessary to reproduce the reported structural-dynamics analyses, subject to the software and force-field specifications described in the associated manuscript.