9IFP
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with 2,6-dimethoxyphenol
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 | 2024-02-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 271.298, 74.502, 106.150 |
| Unit cell angles | 90.00, 111.80, 90.00 |
Refinement procedure
| Resolution | 45.930 - 1.900 |
| R-factor | 0.20071 |
| Rwork | 0.200 |
| R-free | 0.21885 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.413 |
| 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] | 48.530 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.059 | 1.172 |
| Rmeas | 0.064 | 1.271 |
| Rpim | 0.024 | 0.486 |
| Number of reflections | 154714 | 7624 |
| <I/σ(I)> | 17.8 | 1.7 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 6.8 | 6.7 |
| CC(1/2) | 0.999 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.85M ammonium sulphate, 0.1M HEPES pH 7.5, additive: 30% v/v ethylene glycol Soaking: 25 mM 2,6-dimethoxyphenol 2h30, cryoprotected with 20% glycerol |
