8T0U

Crystal structure of dimethylsulfone monooxygenase SfnG from Pseudomonas fluorescens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1
Unit cell lengths	88.785, 94.506, 102.056
Unit cell angles	103.83, 100.58, 96.52

Refinement procedure

Resolution	72.660 - 2.600
R-factor	0.2023
Rwork	0.201
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.437
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XDS (Jan 31, 2020)
Phasing software	PHENIX (1.14)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.700	2.690
High resolution limit [Å]	2.600	2.600
Rmeas	0.063	0.702
Rpim	0.033	0.425
Number of reflections	92082	14485
<I/σ(I)>	15.4	1.95
Completeness [%]	95.5	92.8
Redundancy	3.6	3.5
CC(1/2)	0.999	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.15 M Bis-Tris (pH 5.5), 0.1 M (NH4)2SO4, 30% (w/v) PEG 3350, and 15% (v/v) glycerol