6EL4
Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with veratryl alcohol
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 | 2014-11-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.074, 57.982, 60.923 |
| Unit cell angles | 90.00, 109.85, 90.00 |
Refinement procedure
| Resolution | 48.040 - 1.530 |
| R-factor | 0.15435 |
| Rwork | 0.154 |
| R-free | 0.16745 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5oxu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.288 |
| 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 | 1.560 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.091 | 0.608 |
| Rpim | 0.042 | 0.277 |
| Number of reflections | 50107 | 2432 |
| <I/σ(I)> | 11.7 | 3.1 |
| Completeness [%] | 99.2 | 97.7 |
| Redundancy | 5.4 | 5.5 |
| CC(1/2) | 0.997 | 0.869 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 1.6 M sodium potassium phosphate pH 5.6, soaking 50mM veratryl alcohol |
