Bayesian inference of protein conformational ensembles from limited structural data
Fig 2
Bayesian inference of CaM conformational ensembles from (A) SAXS data only, (B) SAXS data with Rosetta energies, (C) SAXS and chemical shift data only and (D) SAXS and chemical shift data with Rosetta energies. (E-H) Population weight distributions for inferred ensembles from all four inference scenarios. (I-L) Ensemble model fit to SAXS data from the point estimate of population weights from VBI. (M-P) Error weighted intensity difference plots for each ensemble model fit to the SAXS data. Structural models were aligned on N-terminal domain (cyan). Different C-terminal orientations (various colors and numbers 1–13) correspond to different conformers.