7PN5
Evolved unspecific peroxygenase with A77L mutation in complex with hexane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 291 |
| Detector technology | PIXEL |
| Collection date | 2020-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.106, 57.961, 60.801 |
| Unit cell angles | 90.00, 109.17, 90.00 |
Refinement procedure
| Resolution | 44.970 - 1.820 |
| R-factor | 0.2224 |
| Rwork | 0.220 |
| R-free | 0.26940 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.380 |
| 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] | 44.930 | 1.860 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmerge | 0.267 | 0.707 |
| Rmeas | 0.294 | 0.773 |
| Rpim | 0.120 | 0.307 |
| Number of reflections | 30212 | 1767 |
| <I/σ(I)> | 6.7 | 2.8 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.2 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.5M sodium potassium phosphate pH 5.6, 3% MPD Soaking: 19.5% hexane, 36 hours, cryoprotected with 25% glycerol |
