TABLE 1.
X-ray data and refinement statistics
| Parameter | Hg peaka | Hg edgea | Native |
|---|---|---|---|
| Wavelength (Å) | 1.0053 | 1.0087 | 1.1000 |
| Resolution range (Å) | 20-2.6 (2.65-2.6)b | 20-2.7 (2.76-2.7) | 20-2.2 (2.24-2.20) |
| Unique reflections | 36,092 (1,951) | 32,330 (2,079) | 29,577 (1,033) |
| Completeness (%) | 98.6 (97.2) | 98.4 (95.1) | 93.0 (64.4) |
| Redundancy | 1.8 (1.8) | 1.8 (1.8) | 7.2 (2.3) |
| Rsym (Σ|I-〈I〉|)/ΣI) | 0.036 (0.142) | 0.035 (0.112) | 0.055 (0.090) |
| 〈I/σ〉 | 19.9 (4.6) | 21.3 (6.2) | 29.8 (6.2) |
| Fraction of refls with I>3σ (%) | 84.6 (57.3) | 88.8 (64.9) | 86.5 (71.4) |
| Rcryst (Σ‖F0|-|Fc‖)/Σ|F0|) | 0.185 | 0.176 | |
| Rfree (5% data) | 0.247 | 0.246 | |
| No. of protein atoms | 4,508 | 4,758 | |
| No. of water molecules | 78 | 154 | |
| RMSD in bonds (Å) | 0.027 | 0.017 | |
| RMSD in angles (°) | 2.8 | 1.9 | |
| Mean B-factor | |||
| Molecule A (Å2) | 47.7 | 47.1 | |
| Molecule B (Å2) | 52.1 | 52.0 | |
| Molecule C (Å2) | 53.4 | 52.2 | |
| Molecule D (Å2) | 56.3 | 55.3 | |
| B-factor from Wilson plot (Å2) | 35.5 | 35.6 |
a
Anomalous pairs not merged.
b
The data in parentheses are the data for the highest-resolution shell.