9UE2
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Ser/Trp185Gly/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 VENTURE |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-30 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.846, 79.387, 84.884 |
| Unit cell angles | 90.00, 103.69, 90.00 |
Refinement procedure
| Resolution | 40.657 - 1.379 |
| R-factor | 0.162470244502 |
| Rwork | 0.162 |
| R-free | 0.17977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.643 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692+SVN) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.190 | 1.450 |
| High resolution limit [Å] | 1.370 | 1.380 |
| Number of reflections | 110887 | 110907 |
| <I/σ(I)> | 2.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.804 | 0.804 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 100 mM Tris Ph 8.5,200 mM CaCl2, 20% peg 3350 |
