6OMG

Structure of mouse CD1D- Glc-DAG (sn-1 C18:0, sn-2 C18:1c9)-iNKT TCR Ternary complex

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	2019-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	78.692, 191.250, 151.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.110 - 2.100
R-factor	0.1873
Rwork	0.186
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ta3
RMSD bond length	0.006
RMSD bond angle	1.376
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.070	0.028	0.625
Rmeas	0.076	0.030	0.689
Rpim	0.030	0.012	0.286
Number of reflections	67643	7007	6695
<I/σ(I)>	6.5
Completeness [%]	99.0	98.4	99.4
Redundancy	6.4	6.3	5.6
CC(1/2)		0.999	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.2M sodium malonate pH 5.0 20% PEG 3350