5BZF

Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-16
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	30.987, 81.744, 32.236
Unit cell angles	90.00, 118.20, 90.00

Refinement procedure

Resolution	11.880 - 2.770
R-factor	0.206
Rwork	0.202
R-free	0.29280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.262
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	11.880		2.730
High resolution limit [Å]	2.660	11.880	2.660
Rmerge	0.077	0.020	0.194
Rmeas	0.094	0.026	0.257
Total number of observations	11169
Number of reflections	3766	45	198
<I/σ(I)>	18.34	46.74	4.87
Completeness [%]	91.6	86.5	65.1
Redundancy	2.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG MME 5000, MES, (NH4)2SO4