4UAI

Crystal structure of CXCL12 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2011-09-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	36.930, 57.710, 72.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
Rwork	0.186
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j7z
RMSD bond length	0.015
RMSD bond angle	1.822
Data scaling software	XDS
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.160
High resolution limit [Å]	1.900
Rmerge	0.061
Number of reflections	12099
<I/σ(I)>	21.77
Completeness [%]	99.8
Redundancy	6.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2 M AmSO4, 2% MPD, 0.1 M MES Sodium Salt pH 6.5