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NRVS data of the substrate-free form of LytB (a). Simulated NRVS data are obtained via combined quantum chemical and molecular mechanics (QM/MM) calculations based on the pdb entry of the [3Fe-4S] substrate-free LytB cluster[8] (3F7T.pdb) assuming model structures of the active site complexes with (b) three water ligands and (c) with two water ligands.
