8GLH

Crystal Structure of Human CD1b in Complex with Endogenous PC C40:5

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	2019-05-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	57.447, 77.049, 91.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.130 - 1.830
R-factor	0.169
Rwork	0.166
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d64
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.130	1.870
High resolution limit [Å]	1.830	1.830
Rpim	0.037	0.469
Number of reflections	36495	2143
<I/σ(I)>	19.5	2.3
Completeness [%]	99.7	95.7
Redundancy	7.3	7.1
CC(1/2)	0.990	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% PEG3350, 0.2 M sodium iodide, 2% ethylene glycol