8VSK
Crystal structure of Dehaloperoxidase A in complex with substrate 2,4-dibromophenol
This is a non-PDB format compatible entry.
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 | 2022-09-25 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.171, 66.182, 69.063 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.691 - 1.515 |
| Rwork | 0.181 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qfk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.764 |
| Data reduction software | Epinorm |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.691 | 1.554 |
| High resolution limit [Å] | 1.515 | 1.520 |
| Rpim | 0.086 | |
| Number of reflections | 41266 | 2758 |
| <I/σ(I)> | 21 | |
| Completeness [%] | 99.6 | |
| Redundancy | 8.8 | |
| CC(1/2) | 0.979 | 0.582 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | MPEG 2000, ammonium sulfate, sodium cacodylate |
