3HE6

Crystal structure of mouse CD1d-alpha-galactosylceramide with mouse Valpha14-Vbeta8.2 NKT TCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-06
Detector	ADSC QUANTUM 210
Wavelength(s)	0.95667
Spacegroup name	P 21 21 21
Unit cell lengths	61.113, 81.506, 233.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.900
R-factor	0.23716
Rwork	0.234
R-free	0.29846
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fik 2q86
RMSD bond length	0.007
RMSD bond angle	1.076
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.166	0.714
Number of reflections	26743
<I/σ(I)>	11.1	2.1
Completeness [%]	100.0	100
Redundancy	5.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	17% polyethylene glycol 10K, 0.1M ammonium acetate, 0.1M BisTris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K