Ensemble refinement
Crystallographic coordinates and diffraction data for theArchaeoglobis fulgidus complex (PDB3MM5) were downloaded and subjected to several types of refinement approached using the current Python-based Hierarchical Environment for Integrated Crystallography (Phenix) software (42–44). First, the number of TLS groups was increased using the automatic definition available in Phenix, and some manual refinement was performed by alternating Coot manual rebuilding and Phenix minimization. Then, the refined structure was submitted to ensemble refinement using Phenix_ensemble with parameters adjusted according to the default recommendations (pTLS = 1; wxray = 0.5 and Tx =0.6 ).