5LO9

Thiosulfate dehydrogenase (TsdBA) from Marichromatium purpuratum - "as isolated" form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7236
Spacegroup name	H 3 2
Unit cell lengths	159.753, 159.753, 393.086
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	113.130 - 2.750
R-factor	0.1588
Rwork	0.157
R-free	0.19840
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.497
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	autoSHARP
Refinement software	PHENIX ((dev_2276: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.130	2.760
High resolution limit [Å]	2.750	2.750
Rmerge	0.101	0.563
Number of reflections	50199
<I/σ(I)>	14.9	2
Completeness [%]	99.0	87.8
Redundancy	7.5	4.7
CC(1/2)	0.990	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	10 % (w/v) PEG 8000, 0.1 M Tris-HCl pH 7.0, 0.2 M MgCl2, 10 mM trimethylamine hydrochloride