3SZF

Crystal structure of sulfide:quinone oxidoreductase H198A variant from Acidithiobacillus ferrooxidans in complex with bound trisulfide and 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	2010-02-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 62 2 2
Unit cell lengths	150.234, 150.234, 81.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.369 - 2.099
R-factor	0.1827
Rwork	0.180
R-free	0.23280
Structure solution method	refinement
RMSD bond length	0.008
RMSD bond angle	1.197
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.099	2.099
Rmerge	0.086	0.642
Number of reflections	30889
<I/σ(I)>	18.7	1.5
Completeness [%]	95.6	73.7
Redundancy	8.4	3.1

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, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K