9EP8
Crystal structure of ROCK2 in complex with a 8-(azaindolyl)-benzoazepinone inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99989 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 151.409, 134.292, 93.548 |
| Unit cell angles | 90.00, 109.71, 90.00 |
Refinement procedure
| Resolution | 97.740 - 2.630 |
| R-factor | 0.20312 |
| Rwork | 0.202 |
| R-free | 0.24180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.615 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.750 | 2.880 |
| High resolution limit [Å] | 2.630 | 2.630 |
| Rmerge | 0.036 | 0.439 |
| Number of reflections | 50205 | 12069 |
| <I/σ(I)> | 14.06 | |
| Completeness [%] | 95.8 | |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG6000, LiCl, MES/NaOH |
