6EKW
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with naphthalene
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 | 51.187, 57.743, 61.104 |
| Unit cell angles | 90.00, 109.46, 90.00 |
Refinement procedure
| Resolution | 48.260 - 1.430 |
| R-factor | 0.15659 |
| Rwork | 0.155 |
| R-free | 0.18024 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.405 |
| 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] | 48.260 | 1.450 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.089 | 0.651 |
| Rmeas | 0.043 | |
| Rpim | 0.349 | |
| Number of reflections | 61029 | 2783 |
| <I/σ(I)> | 10.8 | 2 |
| Completeness [%] | 98.5 | 91 |
| Redundancy | 4.9 | 4.1 |
| CC(1/2) | 0.997 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.4M sodium potassium phosphate pH 5.6, 3% MPD, soaking 20mM naphthalene, 20% methanol |
