6C6C

Structure of glycolipid aGSA[20,6P] 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)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	41.525, 98.339, 55.310
Unit cell angles	90.00, 106.25, 90.00

Refinement procedure

Resolution	36.100 - 2.080
R-factor	0.2013
Rwork	0.200
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.009
RMSD bond angle	1.426
Data reduction software	DENZO
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	2.140
High resolution limit [Å]	2.080	5.150	2.080
Rmerge	0.059	0.046	0.250
Rmeas	0.069	0.054	0.306
Rpim	0.035	0.027	0.174
Number of reflections	24118	1700	1232
<I/σ(I)>	6
Completeness [%]	94.6	97.5	72.5
Redundancy	3.5	3.8	2.5
CC(1/2)		0.996	0.935

Crystallization Conditions

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