9D4I

Crystal structure of Ni(II)-bound polysaccharide deacetylase from Bacteroides ovatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	68.945, 73.041, 95.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.580 - 1.480
R-factor	0.167
Rwork	0.166
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.825
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.580	1.530
High resolution limit [Å]	1.480	1.480
Rmerge	0.072	0.974
Rpim	0.026	0.350
Number of reflections	80482	68163
<I/σ(I)>	19.95	2.47
Completeness [%]	99.7	99.2
Redundancy	8.5	8.6
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.17 NaOAc, 0.1 M Tris pH 8.5, 15% glycerol, 25.5% PEG 4000, [Protein]=16.5 mg/mL