Figure 1.

Visualizing molecular flexibility using structural ensembles. Ensemble refinement of macromolecular crystal structures: from a single, B factor-weighted static model to a superimposed “bouquet” of structural conformations, providing deeper understanding of local flexibility even inside the crystal lattice. The structural models (represented as sticks) and electron density maps (blue mesh, 2F_o–F_c maps contoured at 1.2 σ) for single- and ensemble-refined data were from PDB files 4CBN and 4CBO, respectively (Forneris et al., 2014). The structures are colored based on their isotropic atomic B factors, using the same scale from 10 (blue) to 100 (red) Ų. Figure prepared using PyMol (Schrödinger, LLC, 2010).