9HE7
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with myristic 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 | 271.960, 74.864, 105.826 |
| Unit cell angles | 90.00, 111.81, 90.00 |
Refinement procedure
| Resolution | 49.180 - 2.000 |
| R-factor | 0.17754 |
| Rwork | 0.177 |
| R-free | 0.19643 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.446 |
| 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] | 49.180 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.071 | 0.663 |
| Rmeas | 0.077 | 0.717 |
| Rpim | 0.030 | 0.271 |
| Number of reflections | 133390 | 6556 |
| <I/σ(I)> | 15.4 | 3.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.999 | 0.931 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.85M ammonium sulphate, 100 mM HEPES pH 7.5 Soaking: 15 mM myristic acid 3 hours, cryoprotected with 20% glycerol |
