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 |
