6MJ4

Crystal structure of MCD1D/INKTCR TERNARY COMPLEX bound to glycolipid (XXW)

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	78.948, 190.723, 151.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.100 - 2.000
R-factor	0.1861
Rwork	0.185
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4irs
RMSD bond length	0.004
RMSD bond angle	0.936
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	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.088	0.042	0.663
Rmeas	0.095	0.045	0.731
Rpim	0.037	0.018	0.301
Number of reflections	77265	8009	7618
<I/σ(I)>	5.5
Completeness [%]	99.6	99.2	99.4
Redundancy	6.5	6.4	5.6
CC(1/2)		0.998	0.759

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