Table 1. Data collection and refinement statistics.
| Native | Se-SAD | |
|---|---|---|
| Data collection | ||
| Resolution range (Å) | 47.53–2.15 (2.22–2.15) | 47.59–2.80 (2.95–2.80) |
| Space group | C2 | C2 |
| Unit cell | ||
| a, b, c (Å) | 203.0 81.6 112.3 | 203.0 81.6 112.3 |
| α,β,γ (°) | 90 110.6 90 | 90 110.6 90 |
| Unique reflections | 93437 (9228) | 43202 (6234) |
| Multiplicity | 5.8 (5.8) | 11.7 (11.9) |
| Completeness (%) | 99.9 (99.7) | 100 (100) |
| Mean I/ σ(I) | 13.7 (2.3) | 18.8 (6.1) |
| Wilson B-factor (Å2) | 34.7 | 31.0 |
| Rpim (%) | 5.7 (52.0) | 3.9 (13.7) |
| CC* | 0.999 (0.945) | 0.999 (0.957) |
| Anomalous completeness (%) | 100 (99.5) | |
| RCR_anomalous | 1.31 | |
| FOM before DM+ | 0.353 | |
| Refinement | ||
| R-work | 0.1768 (0.2352) | |
| R-free | 0.2331 (0.3083) | |
| Number of non-hydrogen atoms | 11683 | |
| macromolecules | 11031 | |
| water | 652 | |
| RMSD bonds, (Å) | 0.008 | |
| RMSD angles (°) | 1.13 | |
| Ramachandran plot (%) | ||
| favored | 97 | |
| outliers | 0.15 | |
| Average B-factor (Å2) | 39.0 | |
| macromolecules | 39.0 | |
| solvent | 38.7 |
Statistics for the highest-resolution shell are shown in parentheses. Rpim: precision-weighted merging R-factor. CC* is an estimate of the ‘true’ CC1/2 of the data under examination to the unknown true intensities. RCR_anomalous: RMS correlation ratio for anomalous data. FOM: figure of merit. DM: density modification.
+Values at 4.0 Å resolution cut-off.