4Y4K

Crystal structure of the mCD1d/EF77/iNKTCR ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9767
Spacegroup name	C 2 2 21
Unit cell lengths	78.960, 191.070, 151.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.540 - 2.900
R-factor	0.21
Rwork	0.207
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2Q7Y and 3QUZ
RMSD bond length	0.011
RMSD bond angle	1.466
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.695	75.655	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.055	0.594
Rmeas	0.206
Rpim	0.111	0.037	0.384
Total number of observations	81215	2562	12397
Number of reflections	25092
<I/σ(I)>	5.9	12.3	2.2
Completeness [%]	97.4	94.8	99.1
Redundancy	3.2	3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.5	20% PEG 4000, 0.2M ammonium citrate dibasic