5TII
Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-31 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 105.380, 86.650, 107.320 |
| Unit cell angles | 90.00, 108.97, 90.00 |
Refinement procedure
| Resolution | 52.671 - 2.600 |
| R-factor | 0.1793 |
| Rwork | 0.177 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vl8 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.819 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.660 | 2.680 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.071 | 0.218 |
| Number of reflections | 54103 | |
| <I/σ(I)> | 6.6 | 2.9 |
| Completeness [%] | 96.1 | 94.9 |
| Redundancy | 3.4 | 3.3 |
| CC(1/2) | 0.995 | 0.932 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Sodium Acetate and 30-32% PEG 4000 |
