7PN4
Evolved unspecific peroxygenase with A77L mutation in complex with naphthalene
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 | 2020-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.957, 57.651, 60.628 |
| Unit cell angles | 90.00, 109.44, 90.00 |
Refinement procedure
| Resolution | 48.100 - 2.050 |
| R-factor | 0.1698 |
| Rwork | 0.168 |
| R-free | 0.20940 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.373 |
| 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] | 48.100 | 2.110 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.170 | 0.668 |
| Rmeas | 0.185 | 0.726 |
| Rpim | 0.071 | 0.281 |
| Number of reflections | 20970 | 1622 |
| <I/σ(I)> | 9.7 | 3.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.6M sodium potassium phosphate pH 5.6, 5% MPD Soaking: 30 mM naphthalene, 2 hours, cryoprotected with 25% glycerol |
