Fig. 3. DFT models: (a) Nir–SSHμOH of the reduced Nir–SI state, (b) 
of the reduced Nir–SII state, and (c) Nir–BSHμOH of the oxidized Nir–B′′ state, displaying the [NiFe] cofactor metal ligands and their contacts with the nearby side chains in HoxC. For alternative models and the entire HoxC homology model employed, see Fig. S4–S10.†.
