9GWU

Crystal structure of sulfoquinovose-1-dehydrogenase from Pseudomonas Putida (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 EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	I 1 2 1
Unit cell lengths	82.727, 57.293, 91.267
Unit cell angles	90.00, 93.40, 90.00

Refinement procedure

Resolution	63.070 - 1.700
R-factor	0.19677
Rwork	0.195
R-free	0.23706
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.468
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]	63.070	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.079	0.883
Rmeas	0.086	0.956
Rpim	0.033	0.362
Total number of observations	312595	16598
Number of reflections	46667	2440
<I/σ(I)>	12.8	2.1
Completeness [%]	99.3
Redundancy	6.7	6.8
CC(1/2)	0.997	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	apo-SQDH was 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 MIB (Sodium malonate dibasic monohydrate, Imidazole, Boric acid) buffer pH 7.0 and 25% w/v PEG (polyethylene glycol) 1500.