7PNA
Evolved unspecific peroxygenase with A77L mutation in complex with 12-methoxylauric 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 | 2020-06-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.466, 58.082, 61.198 |
| Unit cell angles | 90.00, 109.93, 90.00 |
Refinement procedure
| Resolution | 48.430 - 1.900 |
| R-factor | 0.1651 |
| Rwork | 0.164 |
| R-free | 0.19550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.473 |
| 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] | 48.430 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.182 | 0.680 |
| Rmeas | 0.198 | 0.737 |
| Rpim | 0.077 | 0.281 |
| Number of reflections | 26835 | 1687 |
| <I/σ(I)> | 10.1 | 4.4 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 6.6 | 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: 40 mM 12-metoxilauric acid, 30 minutes, cryoprotected with 25% glycerol |
