4RWS

Crystal structure of CXCR4 and viral chemokine antagonist vMIP-II complex (PSI Community Target)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	I 2 2 2
Unit cell lengths	82.320, 121.827, 189.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.100
R-factor	0.2505
Rwork	0.249
R-free	0.27390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oe0 PDB entry 2FHT
RMSD bond length	0.009
RMSD bond angle	0.940
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.130	0.690
Number of reflections	16747
<I/σ(I)>	17.8	2
Completeness [%]	95.8	80.7
Redundancy	8.8	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	293	100 mM sodium citrate pH 5.5, 28% PEG 400, 120 mM ammonium phosphate dibasic, 2-6% polypropylene P400, Lipidic cubic phase, temperature 293K
1	LIPIDIC CUBIC PHASE	5.5	293	100 mM sodium citrate pH 5.5, 28% PEG 400, 120 mM ammonium phosphate dibasic, 2-6% polypropylene P400, Lipidic cubic phase, temperature 293K