6MJJ

Crystal structure of the mCD1d/xxm (JJ290) /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	78.999, 191.279, 151.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.870 - 1.930
R-factor	0.1859
Rwork	0.184
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.004
RMSD bond angle	0.919
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	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.094	0.055	0.705
Rmeas	0.102	0.060	0.768
Rpim	0.039	0.024	0.303
Number of reflections	86000	4550	4247
<I/σ(I)>	5.2
Completeness [%]	99.9	99.9	99.9
Redundancy	6.6	6.5	6.3
CC(1/2)		0.991	0.832

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