Table 1.
Crystallographic data collection and refinement statistics for the four crystal structures
| Statistica | Value for variantb |
|||
|---|---|---|---|---|
| R164H apo | R164H:SA2-13 | R164S apo | R164S:SA2-13 | |
| Data collection | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit cell lengths (Å) | 48.7, 55.6, 84.3 | 49.4, 55.5, 82.9 | 48.8, 55.6, 83.8 | 49.5, 55.2, 83.5 |
| Wavelength (Å) | 1.1000 | 1.1000 | 1.1000 | 1.1000 |
| Resolution (Å) | 50–1.80 (1.86–1.80) | 50–1.65 (1.71–1.65) | 50–1.34 (1.39–1.34) | 50–1.80 (1.86–1.80) |
| Mean redundancy (SD) | 3.6 (3.6) | 4.4 (3.5) | 3.5 (3.2) | 3.5 (2.9) |
| No. of unique reflections | 19,477 | 26,947 | 48,908 | 19,684 |
| 〈I〉/σ〈(I)〉c | 14.5 (2.0) | 16.1 (3.93) | 20.5 (3.24) | 15.0 (2.74) |
| Mean Rmerge (%) (SD) | 9.3 (39.7) | 7.5 (22.6) | 5.6 (23.4) | 7.7 (23.0) |
| Mean completeness (%) (SD) | 88.9 (70.3) | 95.6 (70.3) | 99.0 (95.4) | 95.1 (67.7) |
| Refinement | ||||
| Resolution range (Å) | 25.1–1.80 | 46.1–1.65 | 31.8–1.341 | 42.6–1.802 |
| R factor (%) | 17.24 | 16.2 | 16.33 | 14.7 |
| R free (%) | 22.84 | 21.1 | 18.99 | 19.2 |
| RMSD from ideality | ||||
| Bond length (Å) | 0.011 | 0.010 | 0.009 | 0.012 |
| Bond angle (°) | 1.29 | 1.33 | 1.32 | 1.36 |
| Avg B factor (Å2) | 27.9 | 19.4 | 15.4 | 18.8 |
| Protein | 27.8 | 17.6 | 12.8 | 17.1 |
| Inhibitor | 24.9 | 26.2 | ||
| Other ligands | 50.1 | 34.9 | ||
| Water molecules | 36.4 | 32.7 | 27.9 | 31.7 |
a
RMSD, root mean square deviation.
b
Data in parentheses are for the highest-resolution shell.
c
The ratio between average spot intensity and average uncertainty in the intensity measurements.