Table 1.
Data Collection, Phasing, and Refinement Statistics
| Data Set | Native | K2OsO4 |
|---|---|---|
| Space group | P212121 | P212121 |
| Cell Dimensions | ||
| a, b, c (Å) | 107.6, 178.6, 180.4 | 108.5, 179.2, 180.4 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9795 | 1.1402a |
| Resolution (Å) | 92.2–3.1 (3.18–3.10) | 127.1–4.5 (4.86–4.50) |
| Rsym | 0.075 (0.884) | 0.34 (3.26) |
| I/σI | 9.7 (1.4) | 8.9 (1.0) |
| Completeness (%) | 99.9 (100) | 100 (100) |
| Redundancy | 4.2 (4.0) | 9.3 (9.1) |
| Phasing Method | SIRAS | |
| No. of sites | 8 | |
| Acentric/centric mean figure of merit | 0.19/0.20 | |
| Refinement | ||
| Resolution (Å) | 92.4–3.1 (3.18–3.10) | |
| No. reflections | 60,299 (3,206) | |
| Rwork (%) | 21.4 (30.6) | |
| Rfree (%) | 27.0 (40.9) | |
| No. atoms | 15,738 | |
| Protein | 15,668 | |
| Ligand/ion | 55 | |
| Water | 15 | |
| B-factors (Å2) | 122.6 | |
| Protein | 122.6 | |
| Ligand/ion | 130.4 | |
| Water | 88.4 | |
| Root-Mean-Square Deviations | ||
| Bond lengths (Å) | 0.103 | |
| Bond angles (°) | 1.477 | |
| Ramachandran Statistics (%)b | ||
| Favored/allowed/outliers | 93.48/6.11/0.41 | |
Values in parentheses are of the highest resolution shell.
a
Data were collected at a wavelength that is at the midpoint between the peak and inflection wavelengths.
b
Calculated using MolProbity (Davis et al., 2004).