3SXI

Crystal structure of sulfide:quinone oxidoreductase Cys128Ala variant from Acidithiobacillus ferrooxidans complexed with decylubiquinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 62 2 2
Unit cell lengths	150.090, 150.090, 81.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.128 - 2.179
R-factor	0.1695
Rwork	0.167
R-free	0.21950
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.156
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.260
High resolution limit [Å]	2.179	2.179
Rmerge	0.115	0.889
Number of reflections	28461
<I/σ(I)>	22.1	2.04
Completeness [%]	99.1	97.7
Redundancy	11.8	8.7

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, 2mM decylubiquinone, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K