9G8T

Crystal structure of the persulfide dioxygenase (PDO - PA2915) from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	77.240, 77.240, 83.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.890 - 2.060
R-factor	0.1944
Rwork	0.192
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE (20220120)
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.890	2.099
High resolution limit [Å]	2.060	2.063
Rmerge	0.090	1.741
Rpim	0.022	0.423
Number of reflections	18119	888
<I/σ(I)>	18.16	2.212
Completeness [%]	100.0
Redundancy	17.51
CC(1/2)	0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	1.5 microL of protein solution (8 mg/mL) with 1 microL of the reservoir solution (Morpheus Molecular dimension A9) containing: 0.06 M Divalents (0.03 M Magnesium chloride hexahydrate; 0.03 M Calcium chloride dihydrate); 0.1 M Buffer System 3 pH 8.5 (0.05 M Tris (base); 0.05 M BICINE); 30% v/v Precipitant Mix 1 (20% v/v PEG 500 MME; 10% w/v PEG 20000) and equilibrated versus 500 microL of reservoir solution