3ARG

Ternary crystal structure of the mouse NKT TCR-CD1d-alpha-glucosylceramide(C20:2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95367
Spacegroup name	P 21 21 21
Unit cell lengths	59.165, 85.774, 237.805
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 3.000
R-factor	0.23563
Rwork	0.232
R-free	0.29958
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3he6
RMSD bond length	0.006
RMSD bond angle	0.992
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.160
High resolution limit [Å]	3.000	9.490	3.000
Rmerge	0.218	0.090	1.083
Number of reflections	23592
<I/σ(I)>	9.4	28.3	2
Completeness [%]	94.5	89.9	95.9
Redundancy	10.4	9.5	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	20% PEG 400, 0.1M Ammonium acetate, 0.1M Bis Tris, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K