9RG2
Unspecific peroxygenase from Psathyrella aberdarensis, Grogu variant, in complex with alpha-damascone
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 | 76.330, 76.330, 272.231 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.460 - 1.800 |
| R-factor | 0.15615 |
| Rwork | 0.155 |
| R-free | 0.18532 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.534 |
| 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] | 47.460 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.614 |
| Rmeas | 0.072 | 0.665 |
| Rpim | 0.027 | 0.254 |
| Number of reflections | 83156 | 4497 |
| <I/σ(I)> | 16.7 | 2.7 |
| Completeness [%] | 99.8 | 98.4 |
| Redundancy | 6.8 | 6.7 |
| CC(1/2) | 0.999 | 0.853 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 11% (v/v) PEG 8000, 100mM MES pH 6.5, 150mM Zn chloride Cocrystallization 45mM alpha-damascone (incubation time: 35 minutes) |
