Table 1.
Data collection and refinement statistics.
| SeMet-RexT§ | RexT | RexT_ox | |
|---|---|---|---|
| Data collection | |||
| Space group | P64 | P64 | P64 |
| Cell dimensions a, b, c (Å) | 100.46, 100.46, 36.05 | 99.89, 99.89, 36.47 | 100.46, 100.46, 36.05 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 33.3–2.50 | 33.6-1.95 | 25.1–2.16 |
| Rmerge | 0.157 (1.193) | 0.150 (1.045) | 0.104 (1.431) |
| I/σ | 12.78 (2.10) | 18.44 (2.25) | 19.44 (1.95) |
| Completeness (%) | 99.7(99.1) | 97.6 (85.5) | 99.9 (99.7) |
| Redundancy | 8.8 (8.7) | 13.7 (9.7) | 12.9 (12.8) |
| CC1/2 | 0.998 (0.718) | 0.999 (0.697) | 0.999 (0.712) |
| Refinement | |||
| Resolution (Å) | 2.50 | 1.95 | 2.16 |
| Unique reflections | 7402 | 15063 | 11401 |
| Rwork/Rfree | 0.229,0.258 | 0.179, 0.222 | 0.200, 0.256 |
| No. atoms | 1679 | 1897 | 1731 |
| Protein | 1616 | 1679 | 1629 |
| Glycerol | 0 | 42 | 0 |
| Chloride | 4 | 3 | 0 |
| Water | 59 | 173 | 102 |
| B-factors | |||
| Overall | 47.72 | 27.33 | 50.13 |
| Protein | 47.38 | 25.95 | 50.02 |
| Glycerol | / | 47.16 | / |
| Chloride | 57.31 | 35.17 | / |
| Water | 47.77 | 35.85 | 51.77 |
| H2O2 | / | / | 62.52 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.012 | 0.010 | 0.009 |
| Bond angles (°) | 1.71 | 1.19 | 1.15 |
Values in parentheses are for the highest-resolution shell.
§Bijvoet pairs were not merged during data processing.