. Author manuscript; available in PMC: 2010 Jan 13.

Published in final edited form as: Biochemistry. 2009 Jan 13;48(1):59–73. doi: 10.1021/bi8016087

Table 6.

EXAFS Curve-Fitting Results for Oxidized DFscE11D.^a

fit no.		R (Å)	σ² × 10⁵ (Å²)	ΔE₀	F^b
10	5 O/N	2.02	970	−4.3	0.308

11	6 O/N	2.02	1170	−4.5	0.315

12	5 Fe–O/N^c	2.02	960	−4.4	0.232
	2 Fe–C	2.97	530
	2 Fe–C	3.34	720
	4 Fe–N–C/N^d	4.18	740

13	6 Fe–O/N^c	2.02	1160	−4.8	0.239
	2 Fe–C	2.97	530
	2 Fe–C	3.33	740
	4 Fe–N–C/N^d	4.17	650

14	0.5 Fe–O	1.89	450	−5.0	0.226
	5 Fe–O/N	2.03	870
	2 Fe–C	2.97	550
	2 Fe–C	3.33	750
	4 Fe–N–C/N^d	4.17	640

All fits were performed over the k range of 2-13 Å^-1. The estimated uncertainty in R is ± 0.02 Å for the first shell and ± 0.05 Å for outer shells; the uncertainty in N is ~25%.

The goodness of the fit is defined as F = [Σ(k⁶(χ_exptl – χ_calcd)²)/(Σk⁶χ_exptl²)]^½.

Scatterers differing by Z ± 1 are not distinguishable in an EXAFS fit. The first element in a pair indicates the type of atom used to model the backscattered wave in the FEFF calculation.

Modeled as the Fe-N-C path of 158° of an imidazole ring.