3G08

Crystal structure of the alpha-galactosylceramide analog OCH in complex with mouse CD1d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97976
Spacegroup name	P 21 21 21
Unit cell lengths	42.240, 107.097, 106.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 1.600
R-factor	0.1958
Rwork	0.195
R-free	0.22639
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.013
RMSD bond angle	1.466
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.057	0.632
Number of reflections	63903
<I/σ(I)>	29.7	2.6
Completeness [%]	97.8	97.7
Redundancy	5.8	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	16% polyethylene glycol 3350, 100mM Tris pH8.5, 2% tacsimate pH8.0 , VAPOR DIFFUSION, SITTING DROP, temperature 295K