10QI

Crystal Structure of Treponema denticola Sialidase (TDE_0471) D165A mutant bound to 3'-sialyllactose (only Neu5Ac visible)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0331
Spacegroup name	C 1 2 1
Unit cell lengths	130.445, 66.077, 93.115
Unit cell angles	90.00, 106.62, 90.00

Refinement procedure

Resolution	46.172 - 1.810
Rwork	0.165
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.863
Data reduction software	xia2 (3.8.0)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.3.8)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.172	1.860
High resolution limit [Å]	1.810	1.810
Rmerge	0.174	1.108
Number of reflections	69062	4050
<I/σ(I)>	4.8	1.2
Completeness [%]	99.7	99.5
Redundancy	2.9	2.9
CC(1/2)	0.979	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	296	100 mM Bis-tris, pH 6.5, 20 mM Cadmium chliride, 23% PEG400, 5 mM 3'-sialyllactose