3SY4

Crystal structure of sulfide:quinone oxidoreductase Ser126Ala variant from Acidithiobacillus ferrooxidans

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	2010-02-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 62 2 2
Unit cell lengths	149.766, 149.766, 81.730
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.147 - 1.910
R-factor	0.1748
Rwork	0.173
R-free	0.21540
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.159
Data reduction software	MOSFLM
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.600	2.010
High resolution limit [Å]	1.910	1.910
Rmerge	0.088	0.992
Number of reflections	38487
<I/σ(I)>	31.4	1.7
Completeness [%]	91.4	64.7
Redundancy	32.3	9.3

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