. Author manuscript; available in PMC: 2009 Dec 15.

Published in final edited form as: Inorg Chem. 2008 Dec 15;47(24):11543–11550. doi: 10.1021/ic800580f

Table 2.

EXAFS Least Squares Fitting Results for N694C Lipoxygenase.

Fit#	Coordination/Path	R(Å)^a	s² (Å²)^b	E₀ (eV)	F^c
	1 Fe-N/O	1.97(0.02)	259(48)
	4 Fe-N/O	2.12(0.02)	442(202)
	1 Fe-S	2.70(0.03)	1300(131)
Model Fe/S	6 Fe-C	3.12(0.02)	557(44)	−6.99	0.135
	14 Fe-N-C	3.27(0.02)	557^d (44)
	8 Fe-N/C-N/C	4.29(0.04)	163(190)
	8 Fe-N/C-N/C	4.44(0.03)	719(190)

	1 Fe-N/O	1.96(0.03)	420(113)
	4 Fe-N/O	2.12(0.02)	520(66)
	1 Fe-O/N	2.49(0.02)	542(121)
Model Fe/O	6 Fe-C	3.11(0.02)	725(65)	−7.99	0.138
	14 Fe-N-C	3.29(0.04)	725(65)
	8 Fe-N/C-N/C	4.28(0.04)	279(240)
	8 Fe-N/C-N/C	4.41(0.02)	855(240)

The estimated standard deviations for the distances and Debye-Waller calculated by EXAFSPAK are shown in paranthesis.

The σ² values are multiplied by 10⁵.

Error is given by Σ[(χ_obsd−χ_calcd)² k⁶]/Σ[(χ_obsd)²k⁶].

The σ² factor of the multiple scattering path is linked to that of the corresponding single scattering path. The S_o² value was fixed at 1 for all refinements.