3ODU
The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t
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 | P 1 21 1 |
| Unit cell lengths | 64.540, 83.692, 119.995 |
| Unit cell angles | 90.00, 102.17, 90.00 |
Refinement procedure
| Resolution | 19.980 - 2.500 |
| R-factor | 0.2396 |
| Rwork | 0.237 |
| R-free | 0.28180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.120 | 0.490 |
| Number of reflections | 41569 | |
| <I/σ(I)> | 7.2 | 1.8 |
| Completeness [%] | 95.8 | 89 |
| Redundancy | 2.3 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 5.5 | 293 | Lipidic cubic phase made of monoolein and cholesterol, 20% PEG400, 0.3M Sodium malonate, 5mM Taurine, 0.1M Sodium citrate, pH 5.5, LIPIDIC CUBIC PHASE, temperature 293K |
