9GWW

Crystal structure of sulfoquinovose-1-dehydrogenase from Pseudomonas Putida in complex with sulfoquinovose substrate (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	2023-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	I 1 2 1
Unit cell lengths	82.869, 57.290, 91.979
Unit cell angles	90.00, 93.12, 90.00

Refinement procedure

Resolution	48.660 - 1.900
R-factor	0.22906
Rwork	0.227
R-free	0.27845
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.710
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.210	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.764
Rmeas	0.087	0.839
Rpim	0.034	0.343
Total number of observations	209259	12795
Number of reflections	33364	2182
<I/σ(I)>	11.8	2.1
Completeness [%]	97.8
Redundancy	6.3	5.9
CC(1/2)	0.999	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Binary SQDH-SQ complex was obtained by soaking the sulfonate ligand on a crystal of apo_SQ grown using a 20 mg/mL protein solution in 50 mM TRIS buffer pH 7.5 containing 300 mM NaCl in a drop with 0.15 uL protein: 0.15 uL mother liquor, the latter comprising 0.1 M Magnesium formate dihydrate and 15% w/v PEG 3350