4WQ8

Thiosulfate dehydrogenase (TsdA) from Allochromatium vinosum - tetrathionate soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100.15
Detector technology	PIXEL
Collection date	2013-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.239
Spacegroup name	C 1 2 1
Unit cell lengths	79.030, 70.125, 57.723
Unit cell angles	90.00, 129.20, 90.00

Refinement procedure

Resolution	39.420 - 1.399
R-factor	0.1395
Rwork	0.138
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: dev_1830))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.420	1.450
High resolution limit [Å]	1.399	1.399
Rmerge	0.070	0.550
Number of reflections	70766
<I/σ(I)>	13.68	2.21
Completeness [%]	81.0	42
Redundancy	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.28	293.15	23.5% (w/v) PEG 3350, 0.1 M Bis-tris pH 6.28, 0.2 M (NH4)2SO4, 0.1 M NaI