7PN6
Evolved unspecific peroxygenase with A77L mutation in complex with myristic 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 | 2020-07-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.205, 57.908, 61.121 |
| Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
| Resolution | 48.330 - 1.500 |
| R-factor | 0.1639 |
| Rwork | 0.163 |
| R-free | 0.18880 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.492 |
| 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] | 48.330 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.106 | 0.642 |
| Rmeas | 0.115 | 0.699 |
| Rpim | 0.044 | 0.274 |
| Number of reflections | 54034 | 2700 |
| <I/σ(I)> | 15.1 | 5.6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.6 | 6.6 |
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: 10 mM myristic acid, 18 hours, cryoprotected with 25% glycerol |
