6MJI

Crystal structure of the mCD1d/xxs (JJ304) /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	79.216, 191.161, 151.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.610 - 2.300
R-factor	0.1912
Rwork	0.189
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.004
RMSD bond angle	0.958
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.110	0.068	0.585
Rmeas	0.121	0.074	0.659
Rpim	0.049	0.029	0.297
Number of reflections	51194	5372	5004
<I/σ(I)>	6.4
Completeness [%]	99.6	99.8	98.4
Redundancy	5.8	6.1	4.7
CC(1/2)		0.996	0.743

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