8DOJ
Dehaloperoxidase B in complex with 3,3'-Biphenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-09 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.595, 67.374, 67.647 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.846 - 1.300 |
Rwork | 0.145 |
R-free | 0.18890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.011 |
RMSD bond angle | 1.794 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0349) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.850 | 1.334 |
High resolution limit [Å] | 1.300 | 1.300 |
Number of reflections | 62722 | 4592 |
<I/σ(I)> | 27.88 | |
Completeness [%] | 91.2 | |
Redundancy | 3.4 | |
CC(1/2) | 0.994 | 0.645 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, Ammonium Sulfate, Sodium Cacodylate |