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 |