3SZ0

Crystal structure of sulfide:quinone oxidoreductase from Acidithiobacillus ferrooxidans in complex with sodium selenide

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	2011-06-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 62 2 2
Unit cell lengths	149.900, 149.900, 81.890
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.272 - 2.150
R-factor	0.1717
Rwork	0.169
R-free	0.21780
Structure solution method	refinement
RMSD bond length	0.008
RMSD bond angle	1.197
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]	49.100	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.110	0.923
Number of reflections	27066
<I/σ(I)>	14.1	2.9
Completeness [%]	90.5	76.1
Redundancy	12.2	12.3

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, 2 mM Na2Se, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K