Table 2.
Selected EXAFS fits for the Ni-site in the Ni,Zn-HypA•UreE2 complex at pH 7.2a
| Shell | r (Å) | σ2 (×10−3 Å−2) | ΔE0 | R-factor | Red. χ2 |
|---|---|---|---|---|---|
| 6 N/O | 2.08 (1) | 4 (0) | 1 (2) | 17.2 | 214.18 |
| 5 N/O 1 Im0o |
2.08 (1) 2.09 (1) |
6(1) neg |
0 (1) | 10.2 | 144.00 |
| 4 N/O 2 Im0o |
2.07 (1) 2.09 (1) |
5 (2) 2 (2) |
1 (1) | 8.1 | 114.11 |
| 3 N/O 3 Im0o |
2.08 (1) 2.09 (2) |
2 (1) 6 (2) |
1 (1) | 6.6 | 93.18 |
| 2 N/O 4 Im0o |
2.08 (1) 2.08 (2) |
0 (1) 8 (1) |
0 (1) | 5.4 | 76.39 |
| 1 N/O 5 Im0o |
2.08 (1) 2.08 (1) |
neg 8 (1) |
0 (1) | 5.3 | 76.04 |
| 3 N/O 3 Im5o |
2.06 (1) 2.10 (2) |
2 (1) 5 (2) |
0 (1) | 6.5 | 91.57 |
| 3 N/O 3 Im10o |
2.04 (1) 2.10 (1) |
4 (1) 2 (0) |
0 (1) | 5.3 | 74.76 |
|
3 N/O 1 Im0o 2 Im10o |
2.03 (1)
2.07 (1) 2.09 (1) |
7 (2)
1 (2) 1 (1) |
2 (1) | 3.6 | 59.44 |
| 2 N/O 2 Im0o 2 Im10o |
2.03 (2) 2.09 (3) 2.09 (1) |
3 (2) 7 (3) 0 (1) |
0(1) | 3.4 | 55.9 |
aThe best fit is shown in bold.
neg = a negative value; parameters shown in red are unacceptable.
Errors indicated by numbers in parentheses represent uncertainties estimated by Artemis and are the changes in variables required to generate an increase in χ2 of the value of reduced χ2.