6C6E

Structure of glycolipid aGSA[26,6P] 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	2016-04-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	42.221, 106.140, 107.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.180
R-factor	0.2136
Rwork	0.212
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.010
RMSD bond angle	1.516
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	50.010	2.270
High resolution limit [Å]	2.180	4.720	2.190
Rmerge	0.119	0.062	0.429
Rmeas	0.134	0.070	0.489
Rpim	0.060	0.032	0.229
Number of reflections	25589	2715	2478
<I/σ(I)>	3.2
Completeness [%]	98.8	97.6	97.4
Redundancy	4.6	4.4	4.1
CC(1/2)		0.995	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	20% PEG 3350, 0.05M HEPES, 1% Tryptone