9GWV

Crystal structure of sulfoquinovose-1-dehydrogenase from Pseudomonas Putida in complex with NAD+ (sulfo-ED pathway)

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	2023-10-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	I 1 2 1
Unit cell lengths	82.893, 57.021, 91.609
Unit cell angles	90.00, 93.45, 90.00

Refinement procedure

Resolution	46.950 - 1.900
R-factor	0.1972
Rwork	0.195
R-free	0.24208
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.587
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.950	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.095	0.616
Rmeas	0.104	0.676
Rpim	0.041	0.275
Total number of observations	212809	13169
Number of reflections	33641	2154
<I/σ(I)>	10.2	2.3
Completeness [%]	99.6
Redundancy	6.3	6.1
CC(1/2)	0.995	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	. SQDH-NAD complex was achieved using co-crystallization, which was obtained from protein solution at 20 mg/mL in 50 mM TRIS buffer, 300 mM NaCl buffer pH 7.5 used to set up a drop containing 0.1 uL protein: 0.15 uL mother liquor, the latter comprising 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES buffer pH 7.5, 25% v/v Polyethylene glycol 3350