6V80

Crystal structure of human CD1d presenting alpha-Galactosylceramide in complex with NKT12 TCR and VHH nanobody 1D12

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	PIXEL
Collection date	2017-07-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95365
Spacegroup name	C 1 2 1
Unit cell lengths	210.667, 165.250, 84.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.630 - 3.530
R-factor	0.206
Rwork	0.195
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2po6 3p0g
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.820	3.700
High resolution limit [Å]	3.530	3.530
Rpim	0.117	0.729
Number of reflections	35574	4684
<I/σ(I)>	6	2
Completeness [%]	100.0	99.7
Redundancy	15.2	15.7
CC(1/2)	0.988	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	21 % (v/v) PEG 3350, 0.2 M tri-sodium citrate, 3% (v/v) D-(+)-trehalose dehydrate