9HE9
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with lauric acid
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 | 2021-04-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 271.878, 75.001, 105.446 |
| Unit cell angles | 90.00, 111.74, 90.00 |
Refinement procedure
| Resolution | 48.370 - 2.150 |
| R-factor | 0.20002 |
| Rwork | 0.199 |
| R-free | 0.22689 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.267 |
| 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] | 48.370 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.129 | 0.632 |
| Rmeas | 0.141 | 0.686 |
| Rpim | 0.055 | 0.263 |
| Number of reflections | 107314 | 5259 |
| <I/σ(I)> | 7.5 | 2.1 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.4 | 6.8 |
| CC(1/2) | 0.994 | 0.935 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.9M ammonium sulphate, 100 mM HEPES pH 7.5 Soaking: 10 mM lauric acid 4 hours, cryoprotected with 20% glycerol |
