9FI3

Bacteroides ovatus polysaccharide lyase family 38 (BoPL38) mutant Q173N in complex with tetraguluronic acid at pH 3.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	196.780, 89.133, 145.831
Unit cell angles	90.00, 120.38, 90.00

Refinement procedure

Resolution	70.340 - 1.990
R-factor	0.2516
Rwork	0.250
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.021
Data reduction software	XDS (jan 10, 2022)
Data scaling software	XSCALE (jan 10, 2022)
Phasing software	PHASER (1.21_5207)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.340	2.010
High resolution limit [Å]	1.990	1.990
Number of reflections	148882	4910
<I/σ(I)>	8.88
Completeness [%]	96.6
Redundancy	7
CC(1/2)	0.988	0.215

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	294.15	18% (W/V) PEG3350, 0.2 M (NH4)2SO4 and 0.1 M citric acid pH 3.5