Table 1.
Summary of best fit EXAFS simulations for cobalt bound to WT- and C327A-sCoaT. Data fit over a k range of 1 to 12.5 Å−1.
| Sample | Nearest Neighbor Ligand Environmenta | Long Range Ligand Environmentb | F′g | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Atomc | R (Å)d | CNe | σ2f | Atomc | R (Å)d | CNe | σ2f | ||
| WT | O/N | 1.95 | 2 | 3.62 | C | 3.04 | 1 | 5.21 | 0.49 |
| O/N | 2.14 | 2 | 3.42 | C | 3.33 | 1 | 3.62 | ||
| C | 4.09 | 1 | 3.31 | ||||||
| C327A | O/N | 1.96 | 1 | 1.97 | C | 3.03 | 1 | 4.85 | 0.49 |
| O/N | 2.12 | 3 | 5.69 | C | 3.39 | 0.5 | 3.15 | ||
| C | 4.08 | 2 | 5.06 | ||||||
a
Independent metal-ligand scattering environment at R < 3.0 Å
b
Independent metal-ligand scattering environment at R > 3.0 Å
c
Scattering atoms: O (oxygen), N (nitrogen), C (carbon)
d
Average metal-ligand bond length for multiple independent samples
e
Average metal-ligand coordination number for multiple independent samples
f
Average Debye-Waller factor in Å2 × 103 for multiple independent samples
g
Number of degrees of freedom weighted mean square deviation between data and fit