Fig. 4

Representative structures, contact maps and correlation between experimental and DMD simulated interdye distances. a Cartoon representation for the closed-like (CL) state, which has the shorter interdomain distance and a larger contact interface. PDZ domains are shown in cartoon representation with a transparent surface. Interfacial residues are colored according to their contact frequency (cyan to red denoting low to high frequency). b Representative structure for the open-like (OL) state with increased interdomain separation and smaller contact interface. Rendered and colored as in panel a. c The interdomain contact frequency map per residue for the conformational ensembles of the CL state. Contact frequency uses same color palette as in panels A and B; no contact white, low contact probability cyan and high contact red. d The interdomain contact frequency map for the OL state. The color palette is the same as in (c). Residues with the highest interdomain contact frequencies are highlighted along the axis for each PDZ domain. e, f Measured interdye distances from eTCSPC (y-axis) plotted against the simulated interdye distances for the representative models shown in (a) and (b) (x-axis). e Distances for the CL state plotted against those for the second-most populated state in eTCSPC. f Distances for the OL state plotted against those for the most populated state in eTCSPC. Data was fit to a line to extract the slope and correlation. Error bars in (e) and (f) correspond to the uncertainty on the measured distances shown in Supplementary Table 1 using an error propagation rule (Supplementary Eq. 16)