2WDD

Termus thermophilus Sulfate thiohydrolase SoxB in complex with Sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	70.834, 86.618, 96.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.500 - 1.500
R-factor	0.171
Rwork	0.170
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wdc
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	BUSTER-TNT (2.5.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.500	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.060	0.230
Number of reflections	86525
<I/σ(I)>	8.7	3.3
Completeness [%]	95.8	87.1
Redundancy	6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				5 MM TRISHCL PH 8.0, 0.1M NACL, 0.05M TRIS-ACETATE PH 8.5, 12-13% T-BUTANOL, 1 MM MNCL2 AND 1MM NH42SO4