8K2K

Crystal structure of Group 3 Oligosaccharide/Monosaccharide-releasing beta-N-acetylgalactosaminidase NgaDssm in complex with GalNAc-thiazoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	53.537, 53.537, 428.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.930 - 1.750
R-factor	0.17739
Rwork	0.176
R-free	0.20584
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.638
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.930	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	65283	3545
<I/σ(I)>	8.7
Completeness [%]	100.0
Redundancy	23.2
CC(1/2)	0.994	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Lithium sulfate, 0.1 M Bis-Tris pH 6.0, 25% w/v Polyethylene glycol 3,350