7PN8
Evolved unspecific peroxygenase with A77L mutation in complex with tetradecane
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 | 51.172, 57.996, 60.863 |
| Unit cell angles | 90.00, 110.08, 90.00 |
Refinement procedure
| Resolution | 48.110 - 1.500 |
| R-factor | 0.1504 |
| Rwork | 0.150 |
| R-free | 0.16390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.480 |
| 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] | 48.110 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.113 | 0.465 |
| Rmeas | 0.124 | 0.508 |
| Rpim | 0.048 | 0.202 |
| Number of reflections | 53317 | 2617 |
| <I/σ(I)> | 13.6 | 4.3 |
| Completeness [%] | 99.8 | 98.5 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.55M sodium potassium phospate pH 5.6; 3% MPD Soaking: 20 mM, 3 hours, cryoprotected with 25% glycerol |
