6MIY

Crystal structure of the mCD1d/xxa (JJ239)/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 1 2 1
Unit cell lengths	78.865, 192.477, 150.418
Unit cell angles	90.00, 90.79, 90.00

Refinement procedure

Resolution	47.420 - 2.750
R-factor	0.1944
Rwork	0.192
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.003
RMSD bond angle	0.791
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	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.079	0.064	0.384
Rmeas	0.096	0.077	0.470
Rpim	0.053	0.042	0.267
Number of reflections	56419	2882	2775
<I/σ(I)>	6.6
Completeness [%]	97.0	97.1	95.5
Redundancy	3	3.2	2.7
CC(1/2)		0.986	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 m ammonium tartrate dibasic, 20% PEG 4000