7YPD
Discovery and characterization of a new carbonyl reductase from Rhodotorula toluroides reducing fluoroketones, and X-ray analysis of the variant by rational engineering
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-18 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.362, 65.084, 79.769 |
| Unit cell angles | 90.00, 99.83, 90.00 |
Refinement procedure
| Resolution | 40.560 - 1.270 |
| R-factor | 0.1759 |
| Rwork | 0.174 |
| R-free | 0.19990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wxb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.906 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.560 | 1.312 |
| High resolution limit [Å] | 1.267 | 1.267 |
| Number of reflections | 106918 | 5789 |
| <I/σ(I)> | 14.5 | |
| Completeness [%] | 92.3 | |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM Tris-Hydroxychloride pH8.5, 30%(w/v)PEG4,000, Magnesium Chloride |
