9U9L
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Trp185Tyr/His280Ala with 2-fluoro-3-phenylpropanoic acid
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-11-27 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.782, 79.084, 85.095 |
| Unit cell angles | 90.00, 103.72, 90.00 |
Refinement procedure
| Resolution | 41.334 - 1.467 |
| R-factor | 0.172049114799 |
| Rwork | 0.171 |
| R-free | 0.19472 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.129 |
| 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] | 41.340 | 1.520 |
| High resolution limit [Å] | 1.460 | 1.470 |
| Number of reflections | 86966 | 44556 |
| <I/σ(I)> | 4.85 | |
| Completeness [%] | 93.4 | |
| Redundancy | 2.56 | |
| CC(1/2) | 0.995 | 0.995 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 100 mM Tris Ph 8.5,200 mM CaCl2, 20% peg 3350 |
