Fig. 9.

Domain orientations during flexible motion of yeast PDI analysed by ‘tilt’ and ‘twist’ angles at each domain interface.

The relative orientation of neighbouring domains through simulation of flexible motion of yPDI (2B5E) is presented as a plot of twist angle v. tilt angle for each domain interface (from Römer et al. [74]; see this paper for a full definition of tilt and twist angles between neighbouring domains. Data from a 30 ns molecular dynamics simulation of motion are also shown; domain orientations in the starting structure (2B5E) are indicated by a blue circle and those in the lower resolution yPDI structure (3B0A) are indicated by a blue cross, demonstrating that the latter structure is readily generated from 2B5E by flexible motion in low frequency modes.