Figure 4.

C29S demonstrates considerable flexibility in the regulatory (ACT) domain. Molecular dynamics simulations of C29S (this work, left) and rPAH (PDB code 5DEN, right) using diffraction data as an experimental restraint in phenix.ensemble_refinement generated ensembles of compatible structures. Shown is the average structure of the ensemble of structures generated for each coordinate set, rendered as a cartoon putty. The thickness and color (warm is red) of the putty at any particular position is proportional to the RMSD at that position over the ensemble relative to the average structure.