8T1Y

Crystal Structure of Porphyromonas gingivalis Sialidase (PG_0352) Bound to Neu5Ac2en (DANA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	80.517, 55.900, 84.478
Unit cell angles	90.00, 115.49, 90.00

Refinement procedure

Resolution	44.000 - 2.140
R-factor	0.1876
Rwork	0.186
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8feb
RMSD bond length	0.007
RMSD bond angle	0.908
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]	44.000	2.217
High resolution limit [Å]	2.140	2.140
Rmerge	0.146	0.904
Rmeas	0.169	1.042
Rpim	0.085	0.511
Number of reflections	37392	3718
<I/σ(I)>	7.33
Completeness [%]	98.8	98.3
Redundancy	3.9	3.9
CC(1/2)	0.991	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	1.7 M ammonium citrate tribasic, pH 7.0