7O1Z
Unspecific peroxygenase from Hypoxylon sp. EC38 in complex with S-1,2-propanediol
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 | 2020-05-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 71.468, 71.468, 152.655 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.020 - 1.800 |
| R-factor | 0.124 |
| Rwork | 0.123 |
| R-free | 0.16780 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.011 |
| 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] | 48.020 | 47.980 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.061 | 0.043 | 0.416 |
| Rmeas | 0.063 | 0.045 | 0.434 |
| Rpim | 0.018 | 0.013 | 0.120 |
| Total number of observations | 4095 | 28188 | |
| Number of reflections | 37610 | 384 | 2196 |
| <I/σ(I)> | 25.7 | 56.8 | 5.8 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 12.7 | 10.7 | 12.8 |
| CC(1/2) | 0.999 | 0.997 | 0.961 |
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 |
