6MJ6

Crystal structure of the mCD1d/xxx (JJ166) /iNKTCR 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	2017-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	79.357, 191.020, 151.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.800 - 2.450
R-factor	0.1911
Rwork	0.189
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.005
RMSD bond angle	1.006
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.096	0.056	0.519
Rmeas	0.105	0.061	0.578
Rpim	0.042	0.024	0.248
Number of reflections	41815	4483	3601
<I/σ(I)>	5.7
Completeness [%]	97.9	99.8	85.4
Redundancy	5.9	6.1	4.8
CC(1/2)		0.996	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 m sodium malonate pH 4.0, 12% PEG 3350