8XXB
Crystal Structure of a triple-mutant (A69F/M124P/R127G) of halohydrin dehalogenase HheD8 complexed with chloride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-05-10 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 138.564, 138.564, 66.822 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.640 - 2.400 |
R-factor | 0.1849 |
Rwork | 0.185 |
R-free | 0.19030 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.244 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.091 | 0.616 |
Rpim | 0.015 | 0.099 |
Number of reflections | 30538 | 1476 |
<I/σ(I)> | 38.88 | 9.21 |
Completeness [%] | 99.8 | 99.39 |
Redundancy | 37.5 | 39 |
CC(1/2) | 1.000 | 0.992 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.8 M ammonium sulfate |