Figure 3: Apo PTP1B local HDX-MS reaction rates are only partially explained by a pseudo-ensemble of crystal structures.

A. PTP1B pseudo-ensemble derived from all non-PanDDA [21] crystal structures from the PDB (n=199; see Methods). Only protein chain A shown; colored from N- to C-terminus (blue to red).

B. Plot of HDX-MS % Deuteration at the 30 s time point vs. pseudo-ensemble Cα root-mean-square fluctuation (RMSF).

C-E. Residues with different combinations of Cα RMSF and HDX from panel B, mapped to a crystal structure of the PTP1B catalytic domain in the closed state (PDB ID 1SUG).

C. Low RMSF (< 0.5 Å) and low HDX (< 20%), in blue.

D. Low RMSF (< 0.5 Å) and high HDX (> 40%), in purple.

E. High RMSF (>1.5 Å), in orange.