5LWE
Crystal structure of the human CC chemokine receptor type 9 (CCR9) in complex with vercirnon
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96863 |
| Spacegroup name | P 1 |
| Unit cell lengths | 62.571, 66.197, 68.424 |
| Unit cell angles | 74.02, 64.72, 62.29 |
Refinement procedure
| Resolution | 19.974 - 2.800 |
| R-factor | 0.2167 |
| Rwork | 0.215 |
| R-free | 0.24270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mbs |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.490 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.340 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.887 | |
| Number of reflections | 21320 | |
| <I/σ(I)> | 5.6 | 1.7 |
| Completeness [%] | 98.9 | 98.3 |
| Redundancy | 3.7 | 3.7 |
| CC(1/2) | 0.980 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 8 | 293 | 0.1 M BICINE 0.2 M SODIUM MALONATE 28-43% PEG400 |
