3RUG

Crystal structure of Valpha10-Vbeta8.1 NKT TCR in complex with CD1d-alphaglucosylceramide (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	2010-08-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95453
Spacegroup name	P 1 21 1
Unit cell lengths	81.140, 118.834, 108.125
Unit cell angles	90.00, 110.24, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.21184
Rwork	0.210
R-free	0.25401
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3he6 1z5l
RMSD bond length	0.013
RMSD bond angle	1.499
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.200	6.600	2.200
Rmerge	0.149	0.056	0.698
Number of reflections	97190
<I/σ(I)>	9.2	21.9	2.6
Completeness [%]	99.9	99.7	99.7
Redundancy	5.5	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20% PEG 1500, 0.1M MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K