3VWK

Ternary crystal structure of the human NKT TCR-CD1d-4'deoxy-alpha-galactosylceramide complex

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	2009-04-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 2
Unit cell lengths	144.270, 177.260, 83.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.872 - 2.935
R-factor	0.1939
Rwork	0.191
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3huj
RMSD bond length	0.005
RMSD bond angle	0.903
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.000	80.000	3.060
High resolution limit [Å]	2.900	9.170	2.900
Number of reflections	22894
<I/σ(I)>	11.3	28.5	2.4
Completeness [%]	99.9	99.6	100
Redundancy	7.5	6.7	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10	295	9% PEG 10000, 0.2M magnesium chloride, 0.1M glycine, pH 10.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K