6EKX
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with 1-naphthol (I)
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 | 51.086, 57.799, 60.691 |
| Unit cell angles | 90.00, 109.89, 90.00 |
Refinement procedure
| Resolution | 48.040 - 1.130 |
| R-factor | 0.16642 |
| Rwork | 0.166 |
| R-free | 0.17536 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.351 |
| 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] | 48.040 | 1.140 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.066 | 0.605 |
| Rpim | 0.028 | 0.369 |
| Number of reflections | 124527 | 5458 |
| <I/σ(I)> | 13.1 | 2 |
| Completeness [%] | 99.0 | |
| Redundancy | 5.9 | |
| CC(1/2) | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.6M sodium potassium phosphate pH 5.6, 3% MPD, soaking 100mM 1-Naphthol, 20% methanol |
