TABLE 1.
X-ray data correction and refinement statistics
| WT_DTT | WT_H2O2 | C245S | |
|---|---|---|---|
| Data collection | |||
| Resolution (Å) | 50.0-1.47 (1.50-1.47) | 50.0-1.55 (1.58-1.55) | 50.0-1.37 (1.39-1.37) |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions | |||
| a, b, c (Å) | 40.17, 54.07, 81.54 | 40.31, 54.15, 81.88 | 40.13, 53.89, 81.41 |
| α, β, γ | 90.00°, 90.00°, 90.00° | 90.00°, 90.00°, 90.00° | 90.00°, 90.00°, 90.00° |
| Rsym | 7.0 (49.5) | 7.5 (48.0) | 4.2 (48.4) |
| Wavelength | 0.9000 | 0.9000 | 0.9000 |
| I/σI | 41.4 (4.0) | 56.8 (4.7) | 59.7 (4.1) |
| Completeness (%) | 99.6 (100) | 100 (100) | 100 (99.9) |
| Redundancy | 7.2 (7.2) | 12.3 (7.4) | 8.3 (7.1) |
| Refinement | |||
| Resolution (Å) | 1.47 | 1.55 | 1.37 |
| No. of reflections | 30,921 | 26,774 | 37,776 |
| Rwork/Rfree | 19.8/23.4 | 19.3/23.3 | 18.1/21.8 |
| Total No. of atoms | |||
| Protein | 1705 | 1659 | 1690 |
| Water | 239 | 228 | 242 |
| Average B-factors (Å) | 13.4 | 14.6 | 15.3 |
| Protein | |||
| Water | 25.1 | 26.2 | 26.7 |
| r.m.s.d.a | |||
| Bond lengths (Å) | 0.023 | 0.025 | 0.026 |
| Bond angles | 2.165° | 2.36° | 2.445° |
a r.m.s.d., root mean square deviation.