FIGURE 3.

New functionalities of CMM. (a) The CMM validation analysis after uploading a structural model. On the top, a user can switch between the validation and model modules. Below is a table with parameters per each metal binding site. The NGL viewer renders the view of the selected metal binding site. The distribution of distances between metal and binding atoms is shown on the right side. Under the viewer window, the crystallization conditions are displayed, if available. (b) In the model tab, the ranking of alternative metal ions is presented for each metal binding site. Metal ions reported in crystallization conditions are underlined, and the currently modeled ion is in bold. For each metal binding site, a user can change the metal ion, adjust the radius of refinement, change the occupancy, and apply all these changes with or without structure refinement.