6MJQ

Crystal structure of the mCD1d/xxp (JJ295) /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	78.967, 191.858, 150.957
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	49.750 - 3.000
R-factor	0.2175
Rwork	0.215
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.003
RMSD bond angle	0.711
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	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.127	0.102	0.335
Rmeas	0.147	0.117	0.394
Rpim	0.072	0.057	0.203
Number of reflections	42754	4396	4015
<I/σ(I)>	5.6
Completeness [%]	96.4	97.8	90.9
Redundancy	3.7	4	3.3
CC(1/2)		0.936	0.866

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