3SYI

Crystal structure of sulfide:quinone oxidoreductase Ser126Ala variant from Acidithiobacillus ferrooxidans using 7.0 keV diffraction data

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)	1.77120
Spacegroup name	P 62 2 2
Unit cell lengths	149.790, 149.790, 81.911
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.069 - 2.200
R-factor	0.1897
Rwork	0.187
R-free	0.23820
Structure solution method	refinement
Starting model (for MR)	3KPG
RMSD bond length	0.009
RMSD bond angle	1.190
Data reduction software	MOSFLM
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.098	0.833
Number of reflections	48437
<I/σ(I)>	14.5	1.3
Completeness [%]	94.5	69.2
Redundancy	12.2	2.6

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, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K