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 |
