FIGURE 6.

Various metrics of ACP conformation compared to ACP pore depth as measured by CAVER. (A–C) Visual representation of the metrics for: (A) helix crossing angle between helices 2 and 4, (B) Helix distance between helices 2 and 3, and (C) Helix tip distance as defined by Wu et al. measuring the top of helix 2 to the tip of helix 3. (D–F) Correlation plots of various metrics of ACP conformation with pore depth as measured by CAVER. Solid shapes represent structures with bound ligand, and open shapes represent structures without ligand. Triangles represent crystal structures and circles represent NMR structures. Asterisks denote the PfACP crystal structures reported here. (D) Helix crossing angle is not predictive of pore depth in crystal or NMR structures. A crossing angle of 30 ° appears favored irrespective of the method or liganded state. (E) Helix distance between helices 2 and 3 is not predictive of pore depth despite the fact that the acyl chain binds between these two helices. (F) Helix tip distance does show correlation with pore depth, but only when considering crystal structures. Crystal structures with deeper pores tend to show a reduced helix tip distance. For the numerical values used in these correlation plots, see the supplementary information.