4WQ9

Thiosulfate dehydrogenase (TsdA) from Allochromatium vinosum - dithionite 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)	1.2395
Spacegroup name	C 1 2 1
Unit cell lengths	79.289, 69.864, 57.805
Unit cell angles	90.00, 129.42, 90.00

Refinement procedure

Resolution	34.960 - 1.470
R-factor	0.1421
Rwork	0.140
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.524
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]	34.960	1.520
High resolution limit [Å]	1.470	1.470
Rmerge	0.090	0.530
Number of reflections	66925
<I/σ(I)>	9.01	1.93
Completeness [%]	93.0	86
Redundancy	3.2	2.7

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