7K7L
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 | 2014-12-15 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 194.398, 70.766, 111.236 |
| Unit cell angles | 90.00, 110.58, 90.00 |
Refinement procedure
| Resolution | 33.502 - 2.539 |
| R-factor | 0.2027 |
| Rwork | 0.201 |
| R-free | 0.24360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | GRK2 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.575 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_1838) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.630 |
| High resolution limit [Å] | 2.539 | 2.540 |
| Rmerge | 0.059 | |
| Rmeas | 0.089 | 0.450 |
| Rpim | 0.046 | 0.251 |
| Number of reflections | 43227 | 2465 |
| <I/σ(I)> | 16.5 | |
| Completeness [%] | 91.9 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.884 |
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 |
