7K7Z
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2014-10-13 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 194.679, 70.689, 111.503 |
| Unit cell angles | 90.00, 110.46, 90.00 |
Refinement procedure
| Resolution | 37.146 - 2.606 |
| R-factor | 0.207319145272 |
| Rwork | 0.205 |
| R-free | 0.26188 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | GRK2 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.528 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.081 | |
| Rpim | 0.073 | |
| Number of reflections | 43160 | 2147 |
| <I/σ(I)> | 9.96 | |
| Completeness [%] | 99.2 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.577 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 2% PEG 3350, 0.1M MES pH 6.5, 0.2M NaCl |
