Table 1.
X-ray data collection, phasing, and refinement statistics
| Peak | Edge | Remote | |
| Data collection | |||
| Wavelength (Å) | 0.97890 | 0.97930 | 0.96000 |
| Resolution (Å) | 50–2.0 | 50–2.0 | 50–2.0 |
| Total reflections | 62,653 | 62,667 | 62,818 |
| Unique reflections | 17,044 | 17,066 | 17,071 |
| Redundancy | 3.7 (3.6) | 3.7 (3.6) | 3.7 (3.6) |
| Completeness (%) | 99.3 (98.8) | 99.2 (98.7) | 99.3 (98.8) |
| I/σ(I) | 12.0 (5.00) | 14.3 (4.92) | 13.3 (5.02) |
| Rsyma (%) | 8.9 (27.2) | 8.2 (27.3) | 8.2 (27.4) |
| MAD analysis | |||
| Resolution (Å) | 50–2.0 | ||
| No. of Se sitesb | 6 | ||
| FOMMADc | 0.54 | ||
| FOMRESOLVEd | 0.74 | ||
| Refinement | |||
| Resolution (Å) | 42.8–2.0 | ||
| No. of reflections | 16,891 | ||
| No. of protein atoms | 1869 | ||
| No. of water molecules | 150 | ||
| Rwork (%) | 16.6 | ||
| Rfree (%)e | 20.7 | ||
| RMSD bond length (Å) | 0.014 | ||
| RMSD bond angles (°) | 1.6 | ||
| Average B factor (Å2) | 22.5 | ||
| Ramachandran plot | |||
| Most favored regions (%) | 96.0 | ||
| Additional allowed regions (%) | 4.0 | ||
| Generously allowed regions (%) | 0.0 | ||
| Disallowed regions (%) | 0.0 | ||
All numbers in parentheses represent last outer shell (2.07–2.00 Å) statistics.
aRsym = ∑|Ii − Iavg|/∑Ii, where Ii is the observed intensity and Iavg is the average intensity.
bNumber of selenium sites located with SOLVE.
cFigure of merit after SOLVE phasing.
dFigure of merit after RESOLVE.
eRfree is calculated for 10% of randomly selected reflections excluded from refinement.