7PNA
Evolved unspecific peroxygenase with A77L mutation in complex with 12-methoxylauric 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 | 2020-06-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979260 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 51.466, 58.082, 61.198 |
Unit cell angles | 90.00, 109.93, 90.00 |
Refinement procedure
Resolution | 48.430 - 1.900 |
R-factor | 0.1651 |
Rwork | 0.164 |
R-free | 0.19550 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5oxu |
RMSD bond length | 0.010 |
RMSD bond angle | 1.473 |
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] | 48.430 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.182 | 0.680 |
Rmeas | 0.198 | 0.737 |
Rpim | 0.077 | 0.281 |
Number of reflections | 26835 | 1687 |
<I/σ(I)> | 10.1 | 4.4 |
Completeness [%] | 99.8 | 99.4 |
Redundancy | 6.6 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.6M sodium potassium phosphate pH 5.6, 5% MPD Soaking: 40 mM 12-metoxilauric acid, 30 minutes, cryoprotected with 25% glycerol |