Journal: Journal of the American Chemical Society

Article Title: Enzymatic Hydroxylation of Aliphatic C–H Bonds by a Mn/Fe Cofactor

doi: 10.1021/jacs.3c03419

Figure Lengend Snippet: (a) High-resolution crystal structure of Fe AibH1H2 crystallized in the presence of Tris. 2 F o – F c electron density is contoured at 2.5σ and shown in gray mesh. (b) Continuous-wave X-band EPR spectra of Mn AibH1H2 in 1 M Tris with one additional equivalent of natural abundance Fe (top, blue) or 57 Fe (bottom, purple) collected at 15 K and 20 mW power. (c) EPR spectra of Mn AibH1H2 in CHES without (top, black) and with (bottom, red) 100 mM AIB taken at 12 K and 63.25 mW power. Simulations are shown in gray dashed lines. (d) The extracted components used to simulate the CHES/AIB sample. Component 1 has identical parameters to the 20 mM CHES samples without AIB, and Component 2 represents a new species. Refer to Table S2 for simulated spin Hamiltonian parameters. Tris = tris(hydroxymethyl)aminomethane, CHES = N -cyclohexyl-2-aminoethanesulfonic acid.

Article Snippet: EPR spectra were simulated in Matlab with Easyspin 5.2.28 toolbox.

Techniques: