Háskóli ÍslandsUniversity of IcelandBenediktsson, BardiÞórhallsson, Albert Þ.Bjornsson, Ragnar2018-08-292018-08-292018Benediktsson, B., Thorhallsson, A. T., & Bjornsson, R. (2018). QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure. Chemical Communications, 54(53), 7310-7313. doi:10.1039/C8CC03793K1359-73451364-548X (eISSN)https://hdl.handle.net/20.500.11815/816A new 1.2 Å crystal structure of vanadium nitrogenase, isolated under turnover conditions, recently revealed a light atom ligand (OH or NH) replacing the bridging S2B sulfide of the FeV cofactor. QM/MM calculations on the new structure now reveal the light-atom ligand to be a bridging hydroxo group, probably derived from water binding to the cofactor.7310-7313eninfo:eu-repo/semantics/openAccessMaterials ChemistryElectronic, Optical and Magnetic MaterialsGeneral ChemistrySurfaces, Coatings and FilmsMetals and AlloysCeramics and CompositesCatalysisEfnafræðiÁstand efnisMálmarKristallafræðiEfnasamböndinfo:eu-repo/semantics/articleChemical Communications10.1039/C8CC03793K