3OE8
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup
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 | 2010-04-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0330 |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.369, 76.602, 91.719 |
| Unit cell angles | 96.00, 97.78, 97.38 |
Refinement procedure
| Resolution | 19.970 - 3.100 |
| R-factor | 0.2525 |
| Rwork | 0.250 |
| R-free | 0.29460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.400 |
| 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 | 3.150 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.150 | 0.510 |
| Number of reflections | 28801 | |
| <I/σ(I)> | 12.7 | 1.8 |
| Completeness [%] | 87.3 | 59.3 |
| Redundancy | 3.2 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6 | 293 | Lipidic cubic phase made of monoolein and cholesterol, 26% PEG400, 0.3M Sodium malonate, 5mM Strontium chloride, 0.1M MES pH 6.0, LIPIDIC CUBIC PHASE, temperature 293K |
