6CH6
Dehaloperoxidase B in complex with substrate 2,4-dimethoxyphenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-10-12 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.795, 66.352, 68.287 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.230 - 1.700 |
R-factor | 0.16539 |
Rwork | 0.162 |
R-free | 0.22732 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.015 |
RMSD bond angle | 1.712 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.230 | 37.230 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.645 | |
Rmeas | 0.156 | 0.719 |
Rpim | 0.065 | 0.309 |
Number of reflections | 29059 | 2117 |
<I/σ(I)> | 13.81 | 2 |
Completeness [%] | 100.0 | 99.86 |
Redundancy | 5.1 | 5 |
CC(1/2) | 0.722 | 0.748 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 32% PEG 3350, 0.2 M ammonium sulfate, 20 mM sodium cacodylate, pH 6.5 |