6UXU
X-ray Crystal Structure of Chlorothalonil Dehalogenase: Analyzing the Catalytic Mechanism of Hydrolytic Dehalogenation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 193 |
Detector technology | PIXEL |
Collection date | 2018-08-12 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.28167 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.802, 105.182, 122.422 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.019 - 1.962 |
R-factor | 0.1639 |
Rwork | 0.162 |
R-free | 0.19800 |
Structure solution method | SAD |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SOLVE |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.019 | 1.980 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.087 | |
Rpim | 0.027 | |
Number of reflections | 50386 | 2214 |
<I/σ(I)> | 17.5 | |
Completeness [%] | 98.0 | |
Redundancy | 7.2 | |
CC(1/2) | 0.631 | 0.631 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10% PEG 6000, 100 mM HEPES pH 7.0 |