6MJA

Crystal structure of the mCD1d/xxo (JJ294) /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	79.037, 191.486, 151.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.680 - 2.350
R-factor	0.1984
Rwork	0.196
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.002
RMSD bond angle	0.777
Data reduction software	HKL-3000
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	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.100	0.089	0.561
Rmeas	0.109	0.097	0.626
Rpim	0.042	0.039	0.272
Total number of observations	307155
Number of reflections	48047	2555	2350
<I/σ(I)>	7.5
Completeness [%]	99.6	98.6	99.2
Redundancy	6.4	6.3	5.1
CC(1/2)		0.985	0.807

Crystallization Conditions

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