21BK
Crystal Structure of the Fluoroacetate Dehalogenase RPA1163-His280Ala with (S)-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) | 0.9785 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.226, 76.794, 83.305 |
| Unit cell angles | 90.00, 103.59, 90.00 |
Refinement procedure
| Resolution | 40.485 - 2.014 |
| R-factor | 0.15683072412 |
| Rwork | 0.153 |
| R-free | 0.21226 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.261 |
| 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] | 40.486 | 40.480 |
| High resolution limit [Å] | 2.000 | 2.010 |
| Number of reflections | 33118 | 33118 |
| <I/σ(I)> | 6.49 | |
| Completeness [%] | 97.7 | |
| Redundancy | 6.59 | |
| CC(1/2) | 0.846 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM Tris Ph 8.5,200 mM CaCl2, 20% peg 3350 |
