8J5V
Crystal structure of estZF172 as a novel biocatalyst for the efficient biosynthesis of a chiral intermediate of pregabalin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-27 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.18057 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.378, 85.667, 89.854 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.970 - 2.050 |
R-factor | 0.20118 |
Rwork | 0.199 |
R-free | 0.23615 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 1.284 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.380 | 2.110 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.084 | 0.558 |
Number of reflections | 23004 | 1769 |
<I/σ(I)> | 14.1 | |
Completeness [%] | 99.4 | |
Redundancy | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 3.0 M Sodium formate, 0.1 M Tris-HCl pH7.5 |