9HEC
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) 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 | 2021-06-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 270.969, 75.050, 106.056 |
| Unit cell angles | 90.00, 112.06, 90.00 |
Refinement procedure
| Resolution | 49.190 - 2.200 |
| R-factor | 0.18395 |
| Rwork | 0.182 |
| R-free | 0.21267 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.525 |
| 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] | 49.190 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.116 | 0.881 |
| Rmeas | 0.130 | 0.972 |
| Rpim | 0.056 | 0.407 |
| Number of reflections | 508304 | 25289 |
| <I/σ(I)> | 10.5 | 3.2 |
| Completeness [%] | 98.5 | 98 |
| Redundancy | 5.2 | 5.3 |
| CC(1/2) | 0.995 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.85M ammonium sulphate, 100 mM BisTris pH 6.5 Soaking: 20 mM alpha-ionone 7 hours, cryoprotected with 20% glycerol |
