9IFQ
Unspecific peroxygenase from Psathyrella aberdarensis (PabUPO-II) in complex with 5-hydroxymethylfurfural
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 | 272.213, 75.112, 105.385 |
| Unit cell angles | 90.00, 111.68, 90.00 |
Refinement procedure
| Resolution | 48.350 - 2.000 |
| R-factor | 0.19659 |
| Rwork | 0.195 |
| R-free | 0.22123 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.454 |
| 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] | 48.350 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.115 | 0.750 |
| Rmeas | 0.125 | 0.812 |
| Rpim | 0.049 | 0.309 |
| Number of reflections | 132954 | 6527 |
| <I/σ(I)> | 10.1 | 1.8 |
| Completeness [%] | 99.6 | 99.1 |
| Redundancy | 6.4 | 6.8 |
| CC(1/2) | 0.997 | 0.915 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.85M ammonium sulphate, 0.1M HEPES pH 7.5 Soaking: 25 mM hydroxymethylfurfural 3 hours, cryoprotected with 20% glycerol |
