Table 1. X-Ray Data Collection and Refinement Statistics.
| SeMet-Dcsbis | Dcsbis | Dcsbis 173-341 | |
|---|---|---|---|
| Data collection | |||
| Space group | P21 | P21 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 74.428, 109.062, 112.765 | 73.609, 109.083, 111.850 | 93.275, 42.707, 106.372 |
| α, β, γ (°) | 90.00 95.450 90.00 | 90.00 95.88 90.00 | 90.00 106.75 90.00 |
| Resolution (Å) | 50.00–2.90 | 50.00–2.50 | 50.00–2.50 |
| Measured reflections | 297464 | 216967 | 46858 |
| Unique reflections | 40493 | 58687 | 13825 |
| Completeness (%) | 99.9 (99.8)* | 96.6 (77.8) | 98.2 (99.4) |
| Redundancy | 7.3 (6.3) | 3.7 (3.0) | 3.4 (3.6) |
| Rsym(%)† | 8.7 (46.3) | 6.9 (43.5) | 4.7 (9.5) |
| I/(I) | 21.69 (3.58) | 19.86 (1.81) | 46.34 (25.68) |
| Refinement | |||
| Resolution (Å) | 50.00–2.50 | 50.00–2.50 | |
| Rwork/Rfree (%) | 19.74/25.46 | 20.14/24.77 | |
| No. atoms | |||
| Protein | 10633 | 2513 | |
| Water | 137 | 69 | |
| Ligand | – | 92 | |
| B-factors | |||
| Protein | 55.57 | 44.91 | |
| Water | 45.35 | 42.66 | |
| Ligand | – | 31.46 | |
| RMSD | |||
| Bond lengths (Å) | 0.009 | 0.008 | |
| Bond angles (°) | 1.246 | 1.317 | |
| Ramachandran plot (%) | |||
| Favored region | 95.5 | 97.2 | |
| Allowed region | 4.5 | 2.8 | |
| Outlier region | 0.1 | 0 | |
*Values in parentheses are for reflections in the highest resolution shell.
†Rsym = ΣhklΣi|I(hkl)i − <I(hkl)>|/ ΣhklΣi<I(hkl)i>, where <I(hkl)> is the mean intensity of multiply recorded reflections.