Table 2.
Zn-N/O | Zn-N/O | |||||||||
Fit # | Sample | Reduced χ2 | ΔE0 | N | R [Å] | σ2 | ΔE0 | N | R [Å] | σ2 |
Wild-type TbADHa | 0 [F] | 1 [F] | 1.81 (3) | 1.6E–05 | 0.0 [F] | 2 [F] | 2.00 (2) | 3.5E–0.3 | ||
Wild-type TbADH-complexa | −2.7 [F] | 2 [F] | 1.83 (3) | 1.6E–05 | −2.7 [F] | 2 [F] | 2.05 (3) | 1.4E–0.3 | ||
1 | E60A | 7.5 | 0.8 [F] | 3 [F] | 2.00 (1) | 3.3E–03 | ||||
2 | E60A | 12.6 | 0.8 [F] | 4 [F] | 2.02 (1) | 8.6E–03 | ||||
3 | E60A | 8.2 | 0.8 [F] | 3.0 (2) | 2.01 [F] | 4.6E–03 | ||||
4 | E60A-Complex | 8.7 | 0.2 [F] | 1 [F] | 1.90 (3) | 2.5E–04 | 0.2 [F] | 2 [F] | 1.99 (5) | 1.0E–06 |
5 | E60A-Complex | 3.2 | 0.2 [F] | 1 [F] | 1.87 (1) | 3.5E–03 | 0.2 [F] | 3 [F] | 1.97 (1) | 1.4E–03 |
6 | E60A-Complex | 3.0 | 0.2 [F] | 1 [F] | 1.86 (1) | 1.2E–02 | 0.2 [F] | 4 [F] | 1.98 (1) | 2.1E–03 |
7 | E60A-Complex | 2.3 | 0.2 [F] | 1 [F] | 1.87 (2) | 7.3E–03 | 0.2 [F] | 3.5 (1.0) | 1.98 [F] | 2.1E–03 |
8 | E60D | 8.7 | 3.3 [F] | 3 [F] | 1.98 (1) | 2.0E–03 | ||||
9 | E60D | 17.3 | 3.3 [F] | 4 [F] | 1.99 (1) | 3.8E–03 | ||||
10 | E60D | 39.3 | 3.3 [F] | 5 [F] | 2.00 (1) | 6.9E–03 | ||||
11 | E60D | 9.5 | 3.3 [F] | 3.0 (2) | 1.99 [F] | 6.2E–03 | ||||
12 | E60D-Complex | 28 | −2.5 [F] | 1 [F] | 1.86 (8) | 2.4E–03 | −2.5 [F] | 2 [F] | 1.99 (5) | 1.0E–06 |
13 | E60D-Complex | 6.0 | −2.5 [F] | 1 [F] | 1.80 (2) | 3.0E–06 | −2.5 [F] | 3 [F] | 1.97 (1) | 8.0E–04 |
14 | E60D-Complex | 9.5 | −2.5 [F] | 1 [F] | 1.77 (2) | 3.0E–03 | −2.5 [F] | 4 [F] | 1.97 (1) | 4.8E–03 |
15 | E60D-Complex | 7.2 | −2.5 [F] | 1 [F] | 1.81 (2) | 1.0E–06 | −2.5 [F] | 3.0 (3) | 1.98 [F] | 1.3E–03 |