7O2D
Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with 2-(N-morpholino) ethanesulfonic acid (MES)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 73.111, 73.111, 154.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.810 - 2.680 |
| R-factor | 0.2022 |
| Rwork | 0.200 |
| R-free | 0.25590 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.775 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.810 | 29.790 | 2.810 |
| High resolution limit [Å] | 2.680 | 8.890 | 2.680 |
| Rmerge | 0.136 | 0.028 | 0.928 |
| Rmeas | 0.139 | 0.029 | 0.946 |
| Rpim | 0.027 | 0.006 | 0.179 |
| Total number of observations | 8794 | 42673 | |
| Number of reflections | 12383 | 405 | 1603 |
| <I/σ(I)> | 22.5 | 87.2 | 4.7 |
| Completeness [%] | 99.8 | 97.3 | 99.3 |
| Redundancy | 26.3 | 21.7 | 26.6 |
| CC(1/2) | 0.999 | 1.000 | 0.991 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% PEG500 MME, 10% PEG20000, 0.1 M MES monohydrate pH 6.5 |
