6EL0
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with styrene
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 | 2015-04-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.229, 57.731, 61.018 |
| Unit cell angles | 90.00, 109.70, 90.00 |
Refinement procedure
| Resolution | 45.190 - 1.650 |
| R-factor | 0.15477 |
| Rwork | 0.154 |
| R-free | 0.17355 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.302 |
| Data reduction software | XDS (0.72) |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP (11.5.02) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.190 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.091 | |
| Rpim | 0.049 | |
| Number of reflections | 38673 | 1944 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 95.7 | 95.4 |
| Redundancy | 4.1 | |
| CC(1/2) | 0.996 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.5 M sodium potassium phosphate pH 5.6, 3% MPD, soaking 20mM styrene, 20% methanol |
