FIGURE 2.

Inter-NBD distance captured in experiments and in simulations. a, distance distributions were measured by DEER spectroscopy for Cys pairs 613–1258 (top), 615–1276 (middle), and 627–1260 (bottom). b, NBD dynamics are represented by time traces of their CoM distances as well as the CoM distances between the opposing ATP-binding motifs (Walker A and LSGGQ) from different NBDs. c, distributions of the inter-NBD distances over all simulation trajectories under nucleotide-free and Mg-ATP-docked conditions are shown. The distributions are calculated every 0.1 Å. The distance distributions are only marginally affected after the exclusion of the first 10 ns of the trajectories from the calculations (see supplemental Fig. S7a), with slight changes on the average distances (38.8 Å and 37.4 Å under apo- and Mg-ATP-docked conditions, respectively).