6C69

Structure of glycolipid aGSA[12,6P] in complex with mouse CD1d

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	42.162, 107.399, 109.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.937
R-factor	0.2015
Rwork	0.201
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.355
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.930	4.760	1.930
Rmerge	0.063	0.052	0.458
Rmeas	0.072	0.059	0.527
Rpim	0.034	0.029	0.256
Number of reflections	36708	2645	2386
<I/σ(I)>	7.8
Completeness [%]	97.0	96.5	96.7
Redundancy	3.9	3.8	3.8
CC(1/2)		0.996	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	8% Tacsimate, 20% PEG 3350