9HED
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) 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 | 2021-06-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 271.393, 74.362, 105.603 |
| Unit cell angles | 90.00, 111.62, 90.00 |
Refinement procedure
| Resolution | 49.140 - 2.450 |
| R-factor | 0.18679 |
| Rwork | 0.185 |
| R-free | 0.21531 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.478 |
| 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] | 49.140 | 2.500 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Rmerge | 0.135 | 0.627 |
| Rmeas | 0.149 | 0.693 |
| Rpim | 0.063 | 0.289 |
| Number of reflections | 72203 | 4445 |
| <I/σ(I)> | 9.5 | 3.9 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 5.6 | |
| CC(1/2) | 0.992 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 2.15M ammonium sulphate, 100mM HEPES pH 7.5; additive: cesium chloride Soaking: 20 mM alpha-damascone 7 hours, cryoprotected with 20% glycerol |
