3SDD

Crystal structure of autoreactive-Valpha14-Vbeta6 NKT TCR in complex with CD1d-beta-lactosylceramide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	213
Detector technology	CCD
Collection date	2011-03-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 41 21 2
Unit cell lengths	94.469, 94.469, 291.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.850 - 3.000
R-factor	0.261
Rwork	0.258
R-free	0.31800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.927
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.855	89.855	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge	0.111	0.040	0.818
Number of reflections	30294
<I/σ(I)>	13.2	13.6	1
Completeness [%]	99.9	98.9	100
Redundancy	6.8	6.2	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	16% PEG 6000, 0.1M Sodium citrate, pH 6.0, vapor diffusion, hanging drop, temperature 293K