9OI0

Crystal structure of CD1b presenting ganglioside GD3

This is a non-PDB format compatible entry.

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	2019-02-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	57.566, 77.849, 92.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 1.840
R-factor	0.2133
Rwork	0.211
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.020	1.940
High resolution limit [Å]	1.840	1.840
Rpim	0.072	0.415
Number of reflections	36782	5313
<I/σ(I)>	7.2	2
Completeness [%]	100.0	100
Redundancy	32.5	20.8
CC(1/2)	1.000	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG 3350, 0.1 M Sodium Iodide