6C6H

Structure of glycolipid aGSA[8,P5m] 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	PIXEL
Collection date	2014-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9790
Spacegroup name	P 1 21 1
Unit cell lengths	41.450, 98.120, 55.344
Unit cell angles	90.00, 106.18, 90.00

Refinement procedure

Resolution	37.230 - 2.000
R-factor	0.2019
Rwork	0.201
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.009
RMSD bond angle	1.363
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]	40.000	40.000	2.050
High resolution limit [Å]	2.000	4.930	2.000
Rmerge	0.035	0.020	0.199
Rmeas	0.045	0.025	0.250
Rpim	0.027	0.015	0.150
Number of reflections	26701	1875	1482
<I/σ(I)>	7.1
Completeness [%]	92.7	95.4	76.5
Redundancy	2.4	2.5	2.1
CC(1/2)		0.999	0.944

Crystallization Conditions

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