. Author manuscript; available in PMC: 2011 Jul 28.

Published in final edited form as: J Am Chem Soc. 2010 Jul 28;132(29):10093–10101. doi: 10.1021/ja102632p

Table 2.

EXAFS fitting parameters. Best fits are shown in bold

Sample/Fit	F^a	Cu-S			Cu-N(His)^b			E₀
Sample/Fit	F^a	No^c	R (Å)^d	DW (Å²)^e	No^c	R (Å)^d	DW (Å²)^e	E₀
WT
A	0.402	1	2.18	0.003	2	1.95	0.009	−0.763
Met121Cys
pH5
A	0.285	1	2.17	0.009	2	1.96	0.015	0.486
		1	2.76	0.014
B	0.326	1	2.17	0.007	2	1.93	0.014	0.326
Met121Cys
pH7
A	0.165	1	2.17	0.008	2	1.95	0.020	0.370
		1	2.74	0.012
B	0.366	1	2.16	0.007	2	1.93	0.020	1.846
Met121HCy
A	0.388	1	2.22	0.014	2	1.97	0.012	−2.05
		1	2.79	0.030
B	0.486	1	2.20	0.014	2	1.96	0.012	−2.00

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.

Debye-Waller factors are quoted as 2σ²