3KPK

Crystal structure of sulfide:quinone oxidoreductase from Acidithiobacillus ferrooxidans, C160A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 62 2 2
Unit cell lengths	150.080, 150.080, 81.679
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.578 - 2.050
R-factor	0.1868
Rwork	0.184
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kpg
RMSD bond length	0.007
RMSD bond angle	1.183
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.4_4))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.058	0.814
Number of reflections	33814
<I/σ(I)>	31.7	1.55
Completeness [%]	98.1	85.5
Redundancy	6.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	30% PEG 600, 0.1 M bis-tris buffer, 0.1M MgSO4, 0.4mM DDM, 5% ethylene glycole, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K