4Y16

Crystal structure of the mCD1d/NC-aGC/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	2012-07-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9769
Spacegroup name	C 2 2 21
Unit cell lengths	79.640, 191.914, 151.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 2.600
R-factor	0.2116
Rwork	0.211
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y 3quz
RMSD bond length	0.010
RMSD bond angle	1.248
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0104)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.210	66.210	2.710
High resolution limit [Å]	2.600	9.000	2.600
Rmerge	0.103	0.040	0.478
Rpim	0.070	0.026	0.326
Total number of observations	99819	2571	11988
Number of reflections	34681
<I/σ(I)>	6.8	13.6	2.3
Completeness [%]	96.2	91.8	95.7
Redundancy	2.9	3	2.9
CC(1/2)	0.989	0.996	0.710

Crystallization Conditions

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