2NWG

Structure of CXCL12:heparin disaccharide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	36.492, 56.965, 71.747
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.340 - 2.070
R-factor	0.241
Rwork	0.240
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.519
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.582	26.470	2.180
High resolution limit [Å]	2.070	6.550	2.070
Rmerge	0.057	0.034	0.367
Total number of observations		2035	9045
Number of reflections	9627
<I/σ(I)>	31.9	15.6	2
Completeness [%]	99.9	98.3	100
Redundancy	6.3	5.8	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Soaking	8.5	298	Grown in 2M Ammonium Sulfate, 0.1M TrisHCl pH 8.50. Soaked in 20 mM PEG-8000, 1M TrisHCl pH 8.5, 16 mM disaccharide. , Soaking, temperature 298K