. Author manuscript; available in PMC: 2013 Jun 27.

Published in final edited form as: J Am Chem Soc. 2012 Jun 13;134(25):10458–10468. doi: 10.1021/ja301221s

Table 1.

Fits obtained to the EXAFS of oxidized and ascorbate-reduced forms of ScoHM

	F^a	No^c	R (Å)^d	DW (Å²)	No^c	R (Å)^d	DW (Å²)	No^c	R (Å)^d	DW (Å²)	-E₀
Cu(II) ScoHM

		Cu-N(His)^b			Cu-O/N			Cu-S

1:1	0.637	4	1.99	0.015							4.80
1:2	0.357	2	1.93	0.009	2	2.03	0.009				5.04
Cu(I) ScoHM prepared by ascorbate reduction

		Cu-N(His1)^b			Cu-O/N			Cu-S

1:1	0.569	2	1.87	0.016				1	2.19	0.018	-4.3
2:1	0.879	2	1.87	0.011							-1.20

F is a least-squares fitting parameter defined as $F^{2} = \frac{1}{N} \sum_{i = 1}^{N} k^{6} {(Data - Model)}^{2}$

Fits modeled histidine coordination by an imidazole ring, which included single and multiple scattering contributions from the second shell (C2/C5) and third shell (C3/N4) atoms respectively. The Cu-N-C_x angles were as follows: Cu-N-C2 126°, Cu-N-C3 -126°, Cu-N-N4 163°, Cu-N-C5 -163°.

Coordination numbers are generally considered accurate to ± 25%

In any one fit, the statistical error in bond-lengths is ±0.005 Å. However, when errors due to imperfect background subtraction, phase-shift calculations, and noise in the data are compounded, the actual error is probably closer to ±0.02 Å.