4E13
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 | 2011-09-15 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 100.750, 100.750, 132.090 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.070 - 2.080 |
| R-factor | 0.227 |
| Rwork | 0.227 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dyd |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.000 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.070 | 2.120 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.078 | 0.610 |
| Number of reflections | 24271 | |
| <I/σ(I)> | 31 | 2.1 |
| Completeness [%] | 99.0 | 89.2 |
| Redundancy | 11.3 | 3.8 |
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 |
