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 |