9PHG
Ketoreductase Engineering for a Chemoenzymatic Fluorination and Dynamic Kinetic Reduction Cascade
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 90 |
| Detector technology | PIXEL |
| Collection date | 2022-02-12 |
| Detector | DECTRIS PILATUS 12M |
| Wavelength(s) | 1.000010 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.599, 52.463, 83.861 |
| Unit cell angles | 75.95, 84.06, 66.05 |
Refinement procedure
| Resolution | 14.880 - 1.479 |
| R-factor | 0.1752 |
| Rwork | 0.174 |
| R-free | 0.19460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.352 | 1.610 |
| High resolution limit [Å] | 1.479 | 1.480 |
| Rmerge | 0.015 | 0.085 |
| Rmeas | 0.022 | 0.120 |
| Rpim | 0.015 | 0.085 |
| Number of reflections | 70301 | 3515 |
| <I/σ(I)> | 23.3 | 4.6 |
| Completeness [%] | 62.4 | 17.9 |
| Redundancy | 1.8 | |
| CC(1/2) | 0.999 | 0.984 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 100 mM ammonium acetate, 100 mM Bis-Tris methane, pH 5.5, 17% PEG10000 |
