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 |
