6C6A

Structure of glycolipid aGSA[16,6P] 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 PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	42.171, 106.150, 107.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.450
R-factor	0.2164
Rwork	0.214
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.010
RMSD bond angle	1.444
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	5.270	2.540
High resolution limit [Å]	2.450	4.190	2.450
Rmerge	0.114	0.068	0.459
Rmeas	0.129	0.077	0.531
Rpim	0.059	0.034	0.259
Number of reflections	18242	1874	1762
<I/σ(I)>	4
Completeness [%]	99.0	99.1	97.9
Redundancy	4.5	4.8	3.8
CC(1/2)		0.994	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	20% PEG 3350, 0.2M sodium malonate