3SX6

Crystal structure of sulfide:quinone oxidoreductase Cys356Ala variant from Acidithiobacillus ferrooxidans complexed with decylubiquinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 62 2 2
Unit cell lengths	149.828, 149.828, 81.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.140 - 1.796
R-factor	0.1809
Rwork	0.179
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.078
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.796	1.796
Rmerge	0.067	0.749
Number of reflections	46610
<I/σ(I)>	32.2	1.83
Completeness [%]	92.2	64.5
Redundancy	11.8	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	30% PEG 600, 0.1 M bis-tris buffer,0.1 M MgSO4, 0.05% DDM, 2 mM decylubiquinone, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K