3NCZ
X-Ray Co-structure of Rho-Associated Protein Kinase (ROCK1) with a potent 2H-isoquinolin-1-one inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Detector technology | CCD |
| Collection date | 2007-02-26 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 161.439, 80.863, 166.619 |
| Unit cell angles | 90.00, 117.22, 90.00 |
Refinement procedure
| Resolution | 44.118 - 3.000 |
| R-factor | 0.2587 |
| Rwork | 0.255 |
| R-free | 0.32780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.245 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNX |
| Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.450 | 44.450 | 3.110 |
| High resolution limit [Å] | 3.000 | 6.460 | 3.000 |
| Rmerge | 0.116 | 0.042 | 0.727 |
| Number of reflections | 38507 | ||
| <I/σ(I)> | 7.2 | 23.6 | 1.4 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 6.42 | 6.17 | 6.54 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 8.5% PEG3350, 0.1M MES, 50 mM CaCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
