8T0W

Crystal structure of dimethylsulfone (DMSO2) monooxygenase SfnG from Pseudomonas fluorescens with DMSO2 and oxidized FMN bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	104.198, 172.727, 397.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.050 - 1.750
R-factor	0.1566
Rwork	0.155
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.003
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XDS (Feb 5, 2021)
Phasing software	PHENIX (1.19.2)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.340	1.813
High resolution limit [Å]	1.750	1.750
Rmeas	0.101	1.300
Rpim	0.030	0.382
Number of reflections	357463	35463
<I/σ(I)>	14.26	1.47
Completeness [%]	99.8	99.9
Redundancy	10.9	11.1
CC(1/2)	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M MES pH 6.0, 7.5% (w/v) 2-methyl-2,4-pentanediol (MPD), and 10% (w/v) PEG 6000