7M1K
Crystal structure of dehaloperoxidase B in complex with 2,6-difluorophenol
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 | 59.145, 66.697, 68.028 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.122 - 1.795 |
| Rwork | 0.171 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.929 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.122 | 1.842 |
| High resolution limit [Å] | 1.790 | 1.795 |
| Number of reflections | 24292 | 1670 |
| <I/σ(I)> | 18.9 | |
| Completeness [%] | 94.2 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.994 | 0.776 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | ammonium sulfate, sodium cacodylate, MPEG 2000 |
