Table 1.
X-ray diffraction and refinement statistics
| VvOxyR2-RD | WT (SO4-free) | WT (ZnCl2-soaked) | E204G (SO4-free) (high resolution) | E204G (SO4-free) (P3121) | E204G (SO4-bound) |
|---|---|---|---|---|---|
| Data collection | |||||
| Beam line | PAL 5C | PAL 5C | PAL 5C | PAL 7A | PAL 7A |
| Wavelength (Å) | 0.97940 | 1.28230 | 1.00820 | 0.97933 | 0.97933 |
| Space group | C2221 | C2221 | C2221 | P3121 | C2221 |
| Cell dimensions | |||||
| a, b, c (Å) | 70.2, 138.3, 97.5 | 70.3, 138.4, 97.4 | 71.2, 138.2, 97.1 | 141.4, 141.4, 109.7 | 72.7, 137.4, 96.7 |
| α, β, γ (degrees) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 90 |
| Resolution (Å) | 50.0–1.60 (1.63–1.60)a | 50.0–1.96 (1.99–1.96) | 50.0–1.55 (1.58–1.55) | 50.0–2.3 (2.32–2.30) | 50.0–1.52 (1.55–1.52) |
| Rpim | 0.027 (0.164) | 0.034 (0.113) | 0.028 (0.163) | 0.089 (0.368) | 0.020 (0.131) |
| I/σI | 18.6 (2.45) | 51.2 (12.6) | 19.3 (3.2) | 9.7 (2.46) | 31.3 (3.8) |
| Completeness (%) | 98.7 (95.5) | 99.6 (99.4) | 99.4 (96.0) | 96.6 (88.0) | 99.7 (99.1) |
| Redundancy | 8.0 (4.2) | 5.4 (4.7) | 9.5 (6.2) | 4.8 (3.1) | 10.8 (6.7) |
| Refinement | |||||
| Resolution (Å) | 48.7–1.60 | 19.9–1.55 | 33.9–2.30 | 19.8–1.52 | |
| No. of reflections | 55,578 | 64,561 | 53,827 | 72,860 | |
| Rwork/Rfree | 0.159/0.192 | 0.155/0.188 | 0.228/0.267 | 0.157/0.183 | |
| No. of total atoms | 3836 | 4010 | 6752 | 4132 | |
| Wilson B-factor (Å) | 11.22 | 11.21 | 29.7 | 11.9 | |
| Root mean square deviations | |||||
| Bond lengths (Å) | 0.015 | 0.012 | 0.003 | 0.008 | |
| Bond angles (degrees) | 1.310 | 1.209 | 0.586 | 0.964 | |
| Ramachandran plot | |||||
| Favored (%) | 98.1 | 98.3 | 97.6 | 98.8 | |
| Allowed (%) | 1.9 | 1.7 | 2.4 | 1.2 | |
| Outliers (%) | 0 | 0 | 0 | 0 | |
| PDB code | 5X0V | 5X0Q | 5B70 | 5B7D | |
a Values in parentheses are for the highest-resolution shell.