4DYD
Substrate-directed dual catalysis of dicarbonyl compounds by diketoreductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Temperature [K] | 85 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-07-24 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 100.480, 100.480, 131.910 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.970 - 1.950 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.24200 |
| Structure solution method | MIR |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.100 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | SOLVE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.061 | 0.580 |
| Number of reflections | 28421 | |
| <I/σ(I)> | 34 | 1.8 |
| Completeness [%] | 96.2 | 68.4 |
| Redundancy | 4.8 | 2 |
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 |
