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. Author manuscript; available in PMC: 2019 Feb 5.
Published in final edited form as: J Am Chem Soc. 2018 Sep 28;140(40):12947–12963. doi: 10.1021/jacs.8b07613

Figure 8. Structural model of the paramagnetic intermediate.

Figure 8.

A, X-ray structure of the resting-state BioB with DTB and SAM bound (PDB: 1r30), adapted from reference 6. B, Structural model (model A) derived from quantum chemical modeling using broken-symmetry DFT. C, The hyperfine coupling tensors of the multiple nuclei in the intermediate. The uncertainty of the experimental extracted hyperfine parameters is ± 0.01 MHz. Tnon-loc is computed using Randall’s model33 with spin-projection factors calculated from the structure shown in B, with KA = 2.087 and KB = −1.087. Both Exp-Tdip and DFT-Tdip include small contributions of Tloc (except for 1H and 2H, see Materials and Methods for details). The distance r in the rightmost column is corresponding to the nucleus to the nearer iron center (ferric iron for three protons and ferrous iron for the other nuclei) in model A.