8GLF

Crystal Structure of Human CD1b in Complex with Sphingomyelin C34:2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9376
Spacegroup name	P 21 21 21
Unit cell lengths	57.570, 77.980, 91.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.860 - 2.000
R-factor	0.178
Rwork	0.176
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d64
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.050
High resolution limit [Å]	2.000	2.000
Rpim	0.077	0.489
Number of reflections	27135	1897
<I/σ(I)>	9.3	2.1
Completeness [%]	95.7	92.2
Redundancy	11.4	10
CC(1/2)	0.990	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% PEG3350, 0.2 M sodium iodide