8VQU
Crystal Structure of Dehaloperoxidase B in complex with substrate 1,4-cyclohexadiene
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-12 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.344, 66.704, 68.119 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.770 - 1.751 |
| Rwork | 0.185 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.691 |
| 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] | 17.770 | 1.796 |
| High resolution limit [Å] | 1.750 | 1.751 |
| Number of reflections | 26890 | 1340 |
| <I/σ(I)> | 22 | |
| Completeness [%] | 96.5 | |
| Redundancy | 5.3 | |
| CC(1/2) | 0.999 | 0.635 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulfate, sodium cacodylate |
