Table 1.
Summary of raw Fe EXAFS simulation analysis for iron-loaded and azide-treated A. cellulolyticus P1B-5-Hr. Values given in bold represent the best-fit simulation parameters.
| Sample | Fit # | Fe-Nearest Neighbor Ligandsa | Fe-Long Range Ligandsa | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Atomb | R(Å)c | C.N.d | σ 2e | Atomb | R(Å)c | C.N.d | σ 2e | F'f | ||
| Fe | 1 | O/N | 1.97 | 2.5 | 4.7 | C | 3.03 | 1.0 | 2.6 | 0.30 |
| O/N | 2.09 | 2.5 | 4.6 | C | 3.46 | 2.5 | 1.3 | |||
| 2 | O/N | 1.97 | 2.5 | 4.91 | C | 3.02 | 1.0 | 5.5 | 0.27 | |
| O/N | 2.10 | 2.5 | 5.3 | Fe | 3.39 | 1.0 | 4.8 | |||
| 3 | O/N | 1.97 | 2.5 | 4.9 | C | 3.02 | 1.0 | 5.7 | 0.25 | |
| O/N | 2.10 | 2.5 | 5.4 | Fe | 3.39 | 1.0 | 4.7 | |||
| C | 4.09 | 1.0 | 4.9 | |||||||
| Azide | 1 | O/N | 1.99 | 2.5 | 4.3 | C | 3.04 | 1.0 | 2.0 | 0.21 |
| O/N | 2.12 | 2.5 | 4.1 | C | 3.46 | 3.5 | 2.8 | |||
| 2 | O/N | 1.99 | 2.5 | 5.0 | C | 3.03 | 1.0 | 3.5 | 0.16 | |
| O/N | 2.11 | 2.5 | 5.8 | Fe | 3.39 | 1.0 | 4.3 | |||
| 3 | O/N | 1.99 | 2.5 | 5.0 | C | 3.03 | 1.0 | 3.3 | 0.14 | |
| O/N | 2.11 | 2.5 | 5.7 | Fe | 3.39 | 1.0 | 4.2 | |||
| C | 4.12 | 1.0 | 3.0 | |||||||
a
Independent metal-ligand scattering environment
b
Scattering atoms: O (Oxygen), N (Nitrogen), C (Carbon) and Fe (Iron)
c
Metal-ligand bond length (all standard deviations < 0.03 Å)
d
Metal-ligand coordination number (all standard deviations < 1.0)
e
Debye-Waller factor given in Å2 × 103 (all standard deviations < 0.9 Å)
f
Number of degrees of freedom weighted mean square deviation between empirical and theoretical data