8HP5
Crystal structure of (S)-2-haloacid dehalogenase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2021-10-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 151.753, 151.753, 151.753 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.090 - 2.500 |
| R-factor | 0.1682 |
| Rwork | 0.166 |
| R-free | 0.21560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.883 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.2-4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.970 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.195 | 0.545 |
| Number of reflections | 40320 | 4529 |
| <I/σ(I)> | 5.5 | 2.6 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.6 | 5.7 |
| CC(1/2) | 0.969 | 0.788 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.1 M SPG pH 7.0, 20% PEG1500 |
