3T0K

Crystal structure of sulfide:quinone oxidoreductase from Acidithiobacillus ferrooxidans 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	2011-06-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 62 2 2
Unit cell lengths	149.960, 149.960, 82.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.120 - 2.000
R-factor	0.1823
Rwork	0.180
R-free	0.22760
Structure solution method	refinement
RMSD bond length	0.007
RMSD bond angle	1.192
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	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.105	1.022
Number of reflections	33510
<I/σ(I)>	13	2.9
Completeness [%]	90.1	82.1
Redundancy	14.6	14.7

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