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 |