Figure 1

Overview of the ensemble generation and classification algorithm. Roughly 2000 conformations are constructed using ChainTweak and side-chains are added using RAPPER. The optimization is carried out until the fit-to-data converges (R _free ). In the final step, structures that collectively represent the data as well as the PDB structure are selected for classification via Lasso. EDM: Electron density map. R is a measure of agreement between the amplitudes of the structure factors calculated from a structure and those from the original diffraction data. R _free is the corresponding cross-validation parameter, calculated on diffraction data not used in the structure optimization process [20].