4JEK

Structure of dibenzothiophene monooxygenase (DszC) from Rhodococcus erythropolis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.005
Spacegroup name	P 1
Unit cell lengths	96.160, 96.270, 98.563
Unit cell angles	81.03, 67.57, 85.84

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.2089
Rwork	0.207
R-free	0.24610
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.249
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	3.260	2.490
High resolution limit [Å]	2.400	3.020	2.400
Rmerge	0.077
Number of reflections	122302
Completeness [%]		96.9	95.9
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	17.5% PEG3350, 200mM Bis-Tris, 200mM (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	17.5% PEG3350, 200mM Bis-Tris, 200mM (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K