4MRH

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	2012-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	30.987, 81.744, 32.236
Unit cell angles	90.00, 118.21, 90.00

Refinement procedure

Resolution	40.870 - 1.120
R-factor	0.1699
Rwork	0.169
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jcp
RMSD bond length	0.014
RMSD bond angle	1.541
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.740	81.744	1.180
High resolution limit [Å]	1.120	3.540	1.120
Rmerge	0.036	0.026	0.159
Total number of observations		5470	22086
Number of reflections	52863
<I/σ(I)>	16.7	23.1	4.5
Completeness [%]	97.7	97.6	94.7
Redundancy	3.2	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	30% PEG MME 5000, 100 mM MES, 200 mM (NH4)2SO4, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K