6MIV

Crystal structure of the mCD1d/xxq (JJ300)/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 PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	78.976, 191.441, 151.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.540 - 2.050
R-factor	0.1867
Rwork	0.185
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.007
RMSD bond angle	1.088
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.109	0.082	0.614
Rmeas	0.119	0.090	0.691
Rpim	0.048	0.036	0.309
Total number of observations	426228
Number of reflections	71307	7486	6723
<I/σ(I)>	5.8
Completeness [%]	98.0	98.5	93.5
Redundancy	6	6.1	4.6
CC(1/2)		0.991	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	0.1 m sodium malonate pH 4.0, 12% PEG 3350