5UUU
Design, Synthesis, and Evaluation of the First Selective and Potent 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 | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-10 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97949 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 126.180, 126.180, 96.369 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.700 |
R-factor | 0.2151 |
Rwork | 0.213 |
R-free | 0.25700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.065 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.750 |
High resolution limit [Å] | 2.700 | 7.320 | 2.700 |
Rmerge | 0.083 | 0.024 | |
Rmeas | 0.089 | 0.026 | |
Rpim | 0.039 | 0.010 | 0.649 |
Total number of observations | 177721 | ||
Number of reflections | 24714 | ||
<I/σ(I)> | 7.1 | ||
Completeness [%] | 100.0 | 99.5 | 100 |
Redundancy | 7.2 | 6.7 | 7.3 |
CC(1/2) | 0.999 | 0.557 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 273 | 18% PEG MME 2000, 0.1 M MES pH 5.6, and 0.0175M Ammonium Sulfate |