Table 1.
Data collection and refinement statistics
| ROCK1:RhoE complex | |||
|---|---|---|---|
| Data collection statistics | |||
| Beamline | ID29 ESRF | ||
| Wavelength (Å) | 1.000 | ||
| Space group | P6522 | ||
| Unit cell (Å) | a=152.48 | ||
| b=152.48 | |||
| c=531.27 | |||
| Overall | Inner shell | Outer shell | |
| Resolution (Å) | 131–3.70 | 131–11.7 | 3.90–3.70 |
| Observed reflections | 150 886 | 4549 | 22 440 |
| Unique reflections | 39 411 | 1326 | 5707 |
| Redundancy | 3.8 | 3.4 | 3.9 |
| Completeness (%) | 98.9 | 91.8 | 99.9 |
| Rmerge | 0.189 | 0.096 | 0.420 |
| 〈I/σI〉 | 8.4 | 20.7 | 3.0 |
| Refinement statistics | |||
| Reflections in test set | 809 | ||
| Rcryst | 0.237 | ||
| Rfree | 0.270 | ||
| Number of protein atoms | 9131 | ||
| Number of ligand atoms | 62 | ||
| Wilson B (Å2) | 75.0 | ||
| 〈B〉 protein (Å2) | 81.7 | ||
| 〈B〉 ligand (Å2) | 108.8 | ||
| RMSD from ideal geometry | |||
| Bond length (Å) | 0.008 | ||
| Bond angles (deg) | 1.306 | ||
| Ramachandran statistic (preferred/ allowed/outliers) | 885 (78%)/ 76 (15%)/ 79 (7%) | ||
| Values in brackets are for the highest resolution shell. All measured data were included in structure refinement. | |||