8SOS

Human CD1d presenting sphingomyelin C24:1 in complex with VHH nanobody 1D17

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	2017-06-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 32 2 1
Unit cell lengths	136.449, 136.449, 166.767
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.660 - 2.330
R-factor	0.2103
Rwork	0.209
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 2PO6 & 3P0G
RMSD bond length	0.002
RMSD bond angle	0.474
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.660	2.410
High resolution limit [Å]	2.330	2.330
Rpim	0.029	0.359
Number of reflections	77042	7630
<I/σ(I)>	20	2.2
Completeness [%]	99.9	99.95
Redundancy	2	2
CC(1/2)	0.998	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	12% PEG8000, 0.05 M zinc acetate, 0.05 M MES, pH 6.2