7T9E
Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide
This is a non-PDB format compatible entry.
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 | 2021-11-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.996, 66.742, 67.859 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.810 - 1.570 |
Rwork | 0.143 |
R-free | 0.21810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.014 |
RMSD bond angle | 1.923 |
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] | 36.810 | 1.611 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 35061 | 2582 |
<I/σ(I)> | 22.67 | |
Completeness [%] | 93.5 | |
Redundancy | 4 | |
CC(1/2) | 0.999 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | MPEG 2000, ammonium sulfate, Na cacodylate |