Figure 4.
Effects of segment averaging on ensemble reweighting. (A) A decision plot is given showing the work applied during reweighting against the MSD of the reweighted ensemble to target HDX data. Circles indicate independent reweighting experiments. (B) RMSD probability distributions, with respect to the closed TeaA structure, are shown before (cyan) and after ensemble refinement to MSD = 10−6. In both panels, data from reweighting performed with individual residue deuterated fractions are shown in dark brown, and the data obtained by increasing the peptide segment lengths are shown using gradual color variation from light brown to orange to yellow.