4Y2D

Crystal structure of the mCD1d/7DW8-5/iNKTCR ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	79.422, 150.264, 100.800
Unit cell angles	90.00, 96.24, 90.00

Refinement procedure

Resolution	49.410 - 3.050
R-factor	0.2181
Rwork	0.217
R-free	0.25740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2Q7Y and 3QUZ
RMSD bond length	0.005
RMSD bond angle	0.994
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.120
High resolution limit [Å]	3.050	7.510	3.050
Rmerge	0.093	0.031	0.536
Total number of observations	135018
Number of reflections	44418
<I/σ(I)>	7.9
Completeness [%]	99.3	96.1	99.8
Redundancy	3	3.1	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.5	17% PEG 4000, 8% tascimate pH 4.0