3SZW

Crystal structure of sulfide:quinone oxidoreductase Cys128Ser variant from Acidithiobacillus ferrooxidans in complex with 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)	0.97945
Spacegroup name	P 62 2 2
Unit cell lengths	149.907, 149.907, 81.386
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.748 - 2.200
R-factor	0.1704
Rwork	0.168
R-free	0.21900
Structure solution method	refinement
Starting model (for MR)	3t31
RMSD bond length	0.007
RMSD bond angle	1.109
Data reduction software	MOSFLM
Data scaling software	XDS
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge		1.113
Number of reflections	27876
<I/σ(I)>	19	3.1
Completeness [%]	100.0	100
Redundancy	21.5	21.6

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