5THQ
Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-02-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 105.340, 86.540, 106.970 |
| Unit cell angles | 90.00, 108.80, 90.00 |
Refinement procedure
| Resolution | 86.305 - 2.300 |
| R-factor | 0.1699 |
| Rwork | 0.169 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Apo ARX 21 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.250 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.540 | 2.350 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.122 | 0.663 |
| Number of reflections | 79685 | |
| <I/σ(I)> | 10.6 | 3.8 |
| Completeness [%] | 98.3 | 95.3 |
| Redundancy | 6.7 | 6.6 |
| CC(1/2) | 0.996 | 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 4,000 |
