8T27

Crystal Structure of Porphyromonas gingivalis Sialidase (PG_0352) D219A mutant bound to 6'-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)	1.0333
Spacegroup name	P 1 21 1
Unit cell lengths	61.717, 56.791, 80.137
Unit cell angles	90.00, 96.33, 90.00

Refinement procedure

Resolution	41.670 - 1.410
R-factor	0.1574
Rwork	0.156
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8feb
RMSD bond length	0.015
RMSD bond angle	1.463
Data reduction software	DIALS (3.8)
Data scaling software	xia2 (3.8.6)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.670	1.461
High resolution limit [Å]	1.410	1.410
Rmerge	0.077	0.989
Rmeas	0.094	1.198
Rpim	0.053	0.668
Number of reflections	103559	10087
<I/σ(I)>	11.96	1.04
Completeness [%]	97.6	95.23
Redundancy	3	3
CC(1/2)	0.997	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	1.8 M ammonium citrate tribasic, pH 7.0