7PN9
Evolved unspecific peroxygenase with A77L mutation in complex with lauric 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 | 51.088, 57.783, 60.859 |
| Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
| Resolution | 48.160 - 1.850 |
| R-factor | 0.2488 |
| Rwork | 0.247 |
| R-free | 0.27730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.462 |
| Data reduction software | XDS (7.1) |
| Data scaling software | XDS (7.1) |
| Phasing software | MOLREP (7.1) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.200 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.124 | 0.575 |
| Rmeas | 0.139 | 0.636 |
| Rpim | 0.061 | 0.266 |
| Number of reflections | 27775 | 1611 |
| <I/σ(I)> | 13.4 | 3.1 |
| Completeness [%] | 97.6 | 91.2 |
| Redundancy | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.6M sodium potassium phosphate pH 5.6, 3% MPD Soaking: 50 mM lauric acid, 1h30, cryoprotected with 25% glycerol |
