5XKC

Crystal structure of dibenzothiophene sulfone monooxygenase BdsA at 2.2 angstrome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	132.494, 174.574, 85.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.883 - 2.209
R-factor	0.1766
Rwork	0.175
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b9n
RMSD bond length	0.007
RMSD bond angle	1.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	98498
<I/σ(I)>	33.89	4.72
Completeness [%]	99.9	100
Redundancy	6.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Sodium citrate pH 5.5, 35% PEG 200