5T1A
Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-08-16 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 1.03321 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.230, 64.690, 169.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.321 - 2.806 |
| R-factor | 0.2355 |
| Rwork | 0.234 |
| R-free | 0.27410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mbs |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.845 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 23.321 | 48.600 | 2.950 |
| High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
| Rmerge | 0.241 | 0.081 | 1.132 |
| Rmeas | 0.264 | 0.090 | 1.432 |
| Rpim | 0.103 | 0.038 | 0.861 |
| Total number of observations | 82110 | 3127 | 2922 |
| Number of reflections | 15550 | ||
| <I/σ(I)> | 6.9 | 26 | 0.8 |
| Completeness [%] | 93.1 | 95.9 | 66.6 |
| Redundancy | 5.3 | 5.4 | 1.8 |
| CC(1/2) | 0.989 | 0.995 | 0.346 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6.1 | 295 | Lipidic cubic phase made of monoolein and cholesterol, 100 mM 2-(N-morpholino)ethanesulfonic acid, pH 6.5, 30-32% (v/v) PEG 400, 75-85 mM lithium sulfate |
