Extended Data Figure 6. Re-LPS contacts and position within the β-taco.

(a) Average percentage occupancy of Re-LPS contacts made with the β-taco with a 4 Å cut-off. These contacts have been compared to those made by the detergent in the SfLptD structure (PDB ID: 4Q35; marked by an asterisk) and found that 90% of residues which interact with detergent. (b) Top: Kernel density estimate (KDE) of the centre of mass (COM) position between the five replicates indicate minimal diffusion over the course of the simulation. Middle: Partial density of Re-LPS across the β-taco demonstrating consistent and rigid contact across the domain, this implies that the Re-LPS bound within the β-taco does not have enough simulation time to sample the entire soluble domain in different binding poses, which would account for the discrepancy in deprotected coverage across this domain when compared to HDX-MS (Supplementary Fig. 15). Bottom: reference cartoon structure of β-taco to compare with above plot axes.