Resolving the conformational ensemble of a membrane protein by integrating small-angle scattering with AlphaFold
Fig 2
Theoretical SANS curves of AF-sampled conformations separate into two distinct clusters.
(A, B) Principal component analysis (PCA) of the theoretical SANS profiles of all AF-generated conformations with an average pLDDT score above 75 (A) and 86.6 (B). Black circles in B indicate the conformations in each cluster with the highest pLDDT scores: 88.1 (left) and 87.5 (right). (C) Average SANS curve of the AF-generated conformations with pLDDT (in blue), as well as the curve when the first or second principal component from panel B is added to the average (in orange and green, respectively). The SANS curves of the PCs are scaled by the maximal value of the corresponding PC coordinates in B.