8QC2

Crystal structure of NAD-dependent glycoside hydrolase from Flavobacterium sp. (strain K172) in complex with co-factor NAD+ and sulfoquinovose (SQ)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	110.517, 160.381, 185.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 2.300
R-factor	0.19748
Rwork	0.195
R-free	0.24593
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.428
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.190	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.288	1.616
Rmeas	0.299	1.675
Rpim	0.080	0.438
Total number of observations	1014728	64373
Number of reflections	73391	4478
<I/σ(I)>	6.2	1.7
Completeness [%]	100.0
Redundancy	13.8	14.4
CC(1/2)	0.995	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM bis-tris propane pH 7, 0.02 mM sodium and potassium phosphate, 28% (w/v) PEG3350, 5 mM NAD+ and 1 mM manganese chloride. SQ powder soaked into the well directly for around 2 minutes