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 |