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 |