6EKZ
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with propranolol
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 | 2015-12-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.027, 57.876, 60.893 |
| Unit cell angles | 90.00, 110.09, 90.00 |
Refinement procedure
| Resolution | 47.920 - 1.080 |
| R-factor | 0.15869 |
| Rwork | 0.158 |
| R-free | 0.16266 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.429 |
| 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] | 47.920 | 1.100 |
| High resolution limit [Å] | 1.080 | 1.080 |
| Rmerge | 0.057 | 0.604 |
| Rpim | 0.023 | |
| Number of reflections | 127862 | |
| <I/σ(I)> | 14.9 | 2 |
| Completeness [%] | 90.0 | 86.3 |
| Redundancy | 6.6 | 4.5 |
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 150mM Propranolol, cryoprotected with 25% Glycerol |
