2CFC

structural basis for stereo selectivity in the (R)- and (S)- hydroxypropylethane thiosulfonate dehydrogenases

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	0.87008,1.00871
Spacegroup name	P 1 21 1
Unit cell lengths	64.441, 110.280, 68.981
Unit cell angles	90.00, 93.88, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1974
Rwork	0.197
R-free	0.22650
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.547
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	0.300
Number of reflections	149113
<I/σ(I)>	6.5	2.1
Completeness [%]	93.9
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				15MM NAD, 0.2M MAGNESIUM CHLORIDE, 0.1 M HEPES, PH7.5, 30% W/V PEG400 AND 0.1 SPERMINE TETRACHLORIDE AND 20MM R-HYDROXY PROPYL COM