8Q22
Crystal structure of Vanadium-dependent haloperoxidase R425S mutant in complex with 1,3,5-trimethoxybenzene (A. marina)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | F 41 3 2 |
Unit cell lengths | 305.800, 305.800, 305.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 3.300 |
R-factor | 0.218 |
Rwork | 0.216 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 1.191 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.400 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.108 | 0.629 |
Number of reflections | 17934 | 1528 |
<I/σ(I)> | 9.6 | 2 |
Completeness [%] | 94.3 | |
Redundancy | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1 M TRIS, 1.25 M ammoniumdihydrogenphosphate, 0.5 mM potassium vanadate, 10 mM 1,3,5-trimethoxybenzene |