5BZE

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	PIXEL
Collection date	2013-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	30.940, 81.901, 32.209
Unit cell angles	90.00, 117.81, 90.00

Refinement procedure

Resolution	40.950 - 1.310
R-factor	0.17793
Rwork	0.177
R-free	0.19529
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.253
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.901	81.901	1.317
High resolution limit [Å]	1.312	6.090	1.312
Rmerge	0.044	0.031	0.222
Rmeas	0.053	0.037	0.265
Rpim	0.029	0.020	0.144
Total number of observations	109201	1147	1164
Number of reflections	33652
<I/σ(I)>	17.1	25.1	5.9
Completeness [%]	99.3	98.3	100
Redundancy	3.2	3.3	3.3

Crystallization Conditions

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