9RG3
Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, in complex with anisole
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 | 2023-04-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 65 |
| Unit cell lengths | 75.785, 75.785, 273.418 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.390 - 2.500 |
| R-factor | 0.21674 |
| Rwork | 0.214 |
| R-free | 0.26232 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.364 |
| 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] | 47.390 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.077 | 0.612 |
| Rmeas | 0.084 | 0.663 |
| Rpim | 0.032 | 0.253 |
| Number of reflections | 30804 | 3485 |
| <I/σ(I)> | 14.3 | 2.2 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.8 | 6.8 |
| CC(1/2) | 0.998 | 0.860 |
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, 200mM Zn acetate Additive: 100mM magnesium chloride Soaking 30mM anisole (time: 2h45) |
