Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments
Fig 6
Configurations of the spin-labels attached to T4 lysozyme.
(A) A snapshot of the T4 lysozyme system with 34 MTSSL spin-labels. The spin-label at each site has 25 copies and highlighted in the ball-and-stick representation. (B) Distance histograms of four pairs of spin-labels from ESR/DEER experiments (black solid line), and the molecular dynamics simulations without (blue dashed line) and with (red dashed line) an energy restraint. Please see the Supplementary Material, S3 and S4 Figs for the other 47 distance distributions.