8DOH
Dehaloperoxidase B in complex with Bisphenol F
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 | 2021-04-18 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.672, 67.281, 67.704 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.298 - 1.750 |
| Rwork | 0.170 |
| R-free | 0.21970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.045 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.560 | 1.790 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.056 | |
| Rpim | 0.027 | |
| Number of reflections | 34127 | 1803 |
| <I/σ(I)> | 23.45 | |
| Completeness [%] | 98.8 | |
| Redundancy | 4.7 | |
| CC(1/2) | 0.997 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, Ammonium Sulfate, Sodium Cacodylate |
