Table 3. Crystal Refinement Statistics.
| protein complex | GRK2·GSK180736A–Gβγ | GRK1·GSK2163632A |
|---|---|---|
| X-ray source | APS 21ID-F | APS 21ID-F |
| wavelength (Å) | 0.9787 | 0.9787 |
| Dmin (Å) | 25.00–2.59 (2.63–2.59)a | 25.00–1.85 (1.88–1.85) |
| space group | C2221 | P22121 |
| cell constants (Å) | a = 61.4, b = 241.4, c = 212.5 | a = 45.5, b = 66.6, c = 205.5 |
| unique reflections | 51 212 (1843) | 54 333 (2671) |
| Rsym (%) | 20.1 (100) | 10.3 (100) |
| completeness (%) | 100 (100) | 99.9 (99.9) |
| ⟨I⟩\⟨σI⟩ | 18.7 (1.8) | 90 (1.8) |
| redundancy | 26.2 (25.6) | 21.8 (19.5) |
| refinement resolution (Å) | 25.00–2.59 (2.63–2.59) | 25.00–1.85 (1.89–1.85) |
| total reflections used | 47 772 (2677) | 51 503 (3672) |
| RMSD bond lengths (Å) | 0.004 | 0.002 |
| RMSD bond angles (deg) | 0.740 | 1.833 |
| Est. coordinate error (Å) | 0.482 | 0.137 |
| Ramachandran plot | ||
| most favored, outliers (%) | 91.5, 0.6 | 98.4, 0.0 |
| Rwork | 25.1 (39.5) | 21.4 (35.4) |
| Rfree | 27.6 (40.6) | 25.3 (28.5) |
| protein atoms | 8225 | 4025 |
| water molecules | 69 | 218 |
| inhibitor atoms | 27 | 39 |
| average B-factor (Å2) | 58.5 | 48.8 |
| protein | 58.9 | 49.0 |
| inhibitor | 65.7 | 35.9 |
| MolProbity score | 2.18 (94th percentile) | 0.83 (100th percentile) |
| MolProbity Cβ deviations | 0 | 1 |
| MolProbity bad backbone bonds | 0 | 0 |
| MolProbity bad backbone angles | 2 | 3 |
| PDB entry | 4PNK | 4PNI |
a
Values in parentheses correspond to the highest resolution shell of data.