9J1Q
Structure of a mutant (PaDa-I) unspecific peroxygenase from Agrocybe aegerita
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.790, 57.730, 58.770 |
| Unit cell angles | 90.00, 105.95, 90.00 |
Refinement procedure
| Resolution | 56.510 - 1.340 |
| R-factor | 0.1558 |
| Rwork | 0.155 |
| R-free | 0.17340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.358 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21_5207: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.730 | 1.370 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.116 | 1.175 |
| Rmeas | 0.123 | 1.274 |
| Rpim | 0.038 | 0.476 |
| Total number of observations | 713427 | 23078 |
| Number of reflections | 69863 | 3447 |
| <I/σ(I)> | 13.7 | 1.5 |
| Completeness [%] | 95.1 | |
| Redundancy | 10.2 | 6.7 |
| CC(1/2) | 0.999 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M MES monohydrate (pH 6.0) and 20% w/v PEG 2000 |
