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 |