7PN7
Evolved unspecific peroxygenase with A77L mutation in complex with palmitoleic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979260 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.246, 57.897, 60.965 |
Unit cell angles | 90.00, 109.83, 90.00 |
Refinement procedure
Resolution | 48.250 - 1.650 |
R-factor | 0.1643 |
Rwork | 0.163 |
R-free | 0.18670 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5oxu |
RMSD bond length | 0.007 |
RMSD bond angle | 1.471 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.250 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.166 | 0.511 |
Rmeas | 0.181 | 0.561 |
Rpim | 0.072 | 0.227 |
Number of reflections | 40293 | 1903 |
<I/σ(I)> | 10.2 | 4.1 |
Completeness [%] | 99.7 | 95.7 |
Redundancy | 6.4 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.45M sodium potassium phosphate pH 5.6, 3% MPD Soaking: 15 mM palmitoleic acid, 5 hours, cryoprotected with 25% glycerol |