8HP7
Crystal structure of (S)-2-haloacid dehalogenase K152A mutant trapped with (2R)-4-amino-2-hydroxybutanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2021-09-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9791 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 145.987, 84.221, 102.356 |
| Unit cell angles | 90.00, 133.93, 90.00 |
Refinement procedure
| Resolution | 36.480 - 1.430 |
| R-factor | 0.1936 |
| Rwork | 0.193 |
| R-free | 0.21060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.896 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1-4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.020 | 1.450 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.173 | 0.564 |
| Number of reflections | 153210 | 7519 |
| <I/σ(I)> | 8.4 | 3.5 |
| Completeness [%] | 93.4 | 93.1 |
| Redundancy | 7 | 6.9 |
| CC(1/2) | 0.989 | 0.919 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 200 mM Potassium nitrate, 20% PEG 3350 |
