3V8S
Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-11-28 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 151.720, 152.110, 186.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.851 - 2.286 |
| R-factor | 0.1876 |
| Rwork | 0.187 |
| R-free | 0.23610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3tv7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.255 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.340 |
| High resolution limit [Å] | 2.286 | 2.300 |
| Rmerge | 0.119 | 0.390 |
| Number of reflections | 96308 | |
| <I/σ(I)> | 34.2 | 5.1 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 9.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 291 | 10 MG/ML ROCK1, 25 MM HEPES PH 7.4, 50 MM MES PH 6.5, 2.5% TACSIMATE PH 7.0, 5% PEG 5000 MME, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K |
