9OHZ

Crystal structure of CD1a 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	2023-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	42.392, 90.350, 107.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 2.140
R-factor	0.2189
Rwork	0.217
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.222
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]	46.180	2.240
High resolution limit [Å]	2.140	2.140
Rpim	0.140	0.640
Number of reflections	23537	1885
<I/σ(I)>	8.92	1.72
Completeness [%]	99.9	99.9
Redundancy	6.6	6
CC(1/2)	0.920	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	21% PEG 1500, 0.1M MMT pH 5.5