Extended Data Fig. 9: CmWaaL MD simulations.

a, The RMSF of the backbone of CmWaaL. The RMSF measurements were averaged across 3 repeats of 500 ns simulation. The grey shading refers to the standard deviation across the repeats. Two highly mobile domains are highlighted in yellow (TM9 and PH1) and purple (PH3). These domains have been highlighted on the ribbon structure for reference. The ribbon structures shown are coloured by their respective RMSF from blue to red. b, Representative frames for the closed (red) and open (blue) states are shown, derived from the simulations. The mobility of TM9 is demonstrated by the histograms of the distance between the geometric centres of residues 229–244 and 184–195. The simulations of CmWaaL with Und-PP bound show a stabilization of the closed state, while TM9 separates from the core of CmWaaL in the apo state, opening an access channel to the active site. The initial distance from the cryo-EM structure is highlighted by a black line.