. Author manuscript; available in PMC: 2010 Jun 10.

Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7685–7698. doi: 10.1021/ja810080c

Table 2.

EXAFS fits.

TH-[ ] – Resting
	fit 1 (E₀ = −4.0)			fit 2 (E₀= −3.8)			fit 3 (E₀ = −3.8)
	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)

Fe-O/N	---	---	---	---	---	---	1	2.10	375
Fe-O/N	6	2.15	678	5	2.15	556	5	2.17	725
C SS	4	3.12	774	4	3.12	776	4	3.12	725
C SS	4	4.08	817	4	4.08	737	4	4.08	797
C-N MS	8	4.39	951	8	4.40	979	8	4.40	961

Error			0.15			0.16			0.15
TH-[_L-tyr] – Substrate
	fit 4 (E₀= −3.5)			fit 5 (E₀= −3.4)			fit 6 (E₀ = −3.8)
	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)

Fe-O/N	---	---	---	---	---	---	1	2.14	542
Fe-O/N	6	2.16	567	5	2.16	457	5	2.16	598
C SS	4	3.11	657	4	3.11	645	4	3.10	666
C SS	4	4.07	785	4	4.07	730	4	4.07	827
C-N MS	8	4.40	1168	8	4.41	1177	8	4.39	1132

Error			0.22			0.31			0.21
TH-[6MPH₄] – Cofactor
	fit 7 (E₀= −4.5)			fit 8 (E₀= 4.3)			fit 9 (E₀ = −3.7)
	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)

Fe-O/N	---	---	---	---	---	---	1	2.11	172
Fe-O/N	6	2.17	758	5	2.17	630	5	2.20	785
C SS	4	3.07	809	4	3.08	791	4	3.08	816
C SS	4	4.09	787	4	4.08	719	4	4.08	654
C-N MS	8	4.35	1045	8	4.36	1132	8	4.36	1210

Error			0.29			0.34			0.25
TH-[L-Tyr, 6MPH₄] – Active Monodentate Glu Model
	fit 10 (E₀= −4.1)			fit 11 (E₀= −3.8)			fit 12 (E₀= −4.3)
	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)

Fe-O/N	---	---	---	---	---	---	1	2.00	411
Fe-O/N	6	2.13	1127	5	2.13	932	4	2.15	567
C SS	4	3.11	663	4	3.11	602	4	3.10	664
C SS	4	4.07	886	4	4.06	818	4	4.06	867
C-N MS	8	4.37	778	8	4.38	771	8	4.37	769

Error			0.27			0.20			0.19
TH-[_L-Tyr, 6MPH₄] – Active Bidentate Glu Model
	fit 13 (E₀= −4.9)			fit 14 (E₀= −4.6)			fit 15 (E₀= −4.3)
	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)	CN	R(Å)	σ²(Å²)
Fe-O/N	---	---	---	1	2.04	408	2	2.05	578
Fe-O/N	5	2.14	943	4	2.17	782	3	2.15	628
C SS	1	2.54	336	1	2.50	342	1	2.53	372
C-O MS	4	2.63	336	4	2.68	342	4	2.65	372
C SS	4	3.10	708	4	3.10	821	4	3.11	733
C SS	4	4.05	794	4	4.05	745	4	4.05	760
C-N MS	8	4.38	810	8	4.38	823	8	4.39	769
Error			0.12			0.12			0.09

Select fit parameters for TH XAS EXAFS samples. All distances are in Å. σ² values are multiplied by 10⁵ for convenience. SS and MS indicate single and multiple scattering pathways, respectively. Error (F) is defined as F = Σ[(χ_exp−χ_obsd)²k⁶]/Σ(χ_exp²k⁶).