3OE9
Crystal structure of the chemokine CXCR4 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 | 72.497, 72.739, 84.273 |
| Unit cell angles | 64.66, 73.93, 61.31 |
Refinement procedure
| Resolution | 19.920 - 3.100 |
| R-factor | 0.2537 |
| Rwork | 0.252 |
| R-free | 0.28410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| 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 | 3.270 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.120 | 0.510 |
| Number of reflections | 24209 | |
| <I/σ(I)> | 11.2 | 1.5 |
| Completeness [%] | 96.9 | 87.7 |
| Redundancy | 3.2 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6 | 293 | Lipidic cubic phase made of monoolein and cholesterol, 27-35% PEG400, 0.27-0.33M Sodium malonate, 5mM Hexamine cobalt chloride, 0.1M MES pH 6.0, LIPIDIC CUBIC PHASE, temperature 293K |
