8RNN
Unspecific peroxygenase from Marasmius wettsteinii (MweUPO-1) in complex with prednisone
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 | 2021-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 76.126, 76.126, 186.725 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.680 - 1.580 |
| R-factor | 0.1836 |
| Rwork | 0.182 |
| R-free | 0.21842 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.376 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.680 | 1.610 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.045 | 0.457 |
| Rmeas | 0.049 | 0.495 |
| Rpim | 0.018 | 0.187 |
| Number of reflections | 74091 | 3697 |
| <I/σ(I)> | 19.4 | 3.1 |
| Completeness [%] | 98.0 | 99.6 |
| Redundancy | 6.4 | 6.7 |
| CC(1/2) | 0.999 | 0.969 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 14% PEG 4000, 200mM ammonium sulfate. Soaking: 10mM prednisone, 5h30, cryoprotected with 15% glycerol |
