9RG1
Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, in complex with alpha-ionone
This is a non-PDB format compatible entry.
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 | 2023-09-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 65 |
| Unit cell lengths | 76.587, 76.587, 271.901 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.520 - 1.850 |
| R-factor | 0.16277 |
| Rwork | 0.161 |
| R-free | 0.19126 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.369 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.520 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.053 | 0.473 |
| Rmeas | 0.059 | 0.518 |
| Rpim | 0.024 | 0.211 |
| Number of reflections | 76832 | 4528 |
| <I/σ(I)> | 18 | 3.1 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 5.9 | 6 |
| CC(1/2) | 0.999 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 10% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 45mM alpha-ionone (incubation time: 30 minutes) |
