5T79
X-Ray Crystal Structure of a Novel Aldo-keto Reductases for the Biocatalytic Conversion of 3-hydroxybutanal to 1,3-butanediol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08-17 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97917 |
| Spacegroup name | P 4 2 2 |
| Unit cell lengths | 94.387, 94.387, 91.677 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.850 - 1.860 |
| R-factor | 0.166 |
| Rwork | 0.164 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3erp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.073 | 0.563 |
| Number of reflections | 35207 | |
| <I/σ(I)> | 25.4 | 3.2 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 7.7 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 1.5M NH4Sulfate, 12% Sucrose, 0.1M HEPES pH7.5 |
