4E12
Substrate-directed dual catalysis of dicarbonyl compounds by diketoreductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-09 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 99.560, 99.560, 131.860 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.780 - 1.930 |
R-factor | 0.213 |
Rwork | 0.213 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dyd |
RMSD bond length | 0.007 |
RMSD bond angle | 1.100 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | SOLVE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.960 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.060 | 0.280 |
Number of reflections | 29426 | |
<I/σ(I)> | 40 | 4 |
Completeness [%] | 99.4 | 94.6 |
Redundancy | 16 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 2%(V/V) POLYETHYLENE GLYCOL 400, 0.2M LITHIUM SULFATE, 1.6M AMMONIUM SULFATE, 0.1M SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K |