Geometries (PDB files) of stationary points of mechanism of glycerol dehydration catalysed by B12-dependent and B12-independent glycerol dehydratase (GDH) calculated using QM/MM method

We provide PDBs with Cartesian coordinates of reactant, transition states, intermediates and product of glycerol dehydration, catalysed by two different enzymes: B12-dependent and B12-independent GDH.

All stationary points were calculated using QM/MM method.

All folders and corresponding PDB files are titled in a way that enables simple connection between geometries (coordinates) enclosed here and figures shown in SI associated with the corresponding manuscript.