3OE0
Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15
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 | CCD |
| Collection date | 2010-06-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0330 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.080, 144.860, 73.990 |
| Unit cell angles | 90.00, 104.54, 90.00 |
Refinement procedure
| Resolution | 19.930 - 2.900 |
| R-factor | 0.21732 |
| Rwork | 0.215 |
| R-free | 0.26699 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.101 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.120 | 0.630 |
| Number of reflections | 17656 | |
| <I/σ(I)> | 9.5 | 1.5 |
| Completeness [%] | 94.9 | 73.6 |
| Redundancy | 6 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 7 | 293 | Lipidic cubic phase made of monoolein and cholesterol, 25% PEG400, 0.3M Potassium sodium tartrate, 0.1 M Tris pH 7.0, LIPIDIC CUBIC PHASE, temperature 293K |
