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Structures of (Acb)2Fe from (A) experimental fitting into the electron density of the BauB substrate binding pocket and (B) DFT calculated lowest energy structure for the monoanionic [(Acb)2Fe]− metal complex (PBE0/Def2-SVP; PBE0/Def2-TZVP; PBE1PBE = PBE0 in Gaussian). (C) Overlay of (Acb)2Fe structures from experimental (grey) and DFT (salmon) modeling.
