8QC5

crystal structure of NAD-dependent glycoside hydrolase from Arthrobacter sp. U41 in complex with NAD+ cofactor and citrate

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	2023-04-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	56.863, 72.817, 197.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.300 - 1.950
R-factor	0.2001
Rwork	0.198
R-free	0.23857
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.336
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.330	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.173	1.251
Rmeas	0.180	1.298
Rpim	0.048	0.343
Total number of observations	832666	59824
Number of reflections	60807	4220
<I/σ(I)>	11.9	2.5
Completeness [%]	100.0
Redundancy	13.7	14.2
CC(1/2)	0.998	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	protein was incubated with 2m M NAD+. crystals were grown in wells containing 1.8 M triammonium citrate pH7