Video 1

Movie S1. Comparison of the MD simulation density with the docked and complex structure ligands. Surface representation of PgaB (N- and C-terminal domains colored light and dark gray, respectively) overlaid with β-d-GlcNAc (purple) and β-d-GlcNH3+ (taupe) densities and the N-terminal domain docked β-1,6-(GlcNAc)5 tetrahedral intermediate (blue) and C-terminal domain β-1,6-(GlcNAc)4 complex (magenta) shown in stick representation. Binding densities are depicted at occupancies of 0.15; the nickel ion is colored teal; the interdomain linker is colored red; W387, T391, and R392 are colored green; and the β-hairpin loop is colored yellow.