3T2Y

Crystal structure of sulfide:quinone oxidoreductase His132Ala variant from Acidithiobacillus ferrooxidans with bound disulfide

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	150.070, 150.070, 81.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.122 - 2.500
R-factor	0.1817
Rwork	0.177
R-free	0.26340
Structure solution method	refinement
RMSD bond length	0.007
RMSD bond angle	1.078
Data reduction software	MOSFLM
Data scaling software	XDS
Phasing software	PHENIX (1.7.1_743)
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.900	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.123	0.893
Number of reflections	15185
<I/σ(I)>	14.1	2.4
Completeness [%]	79.4	89.2
Redundancy	10	9.9

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