7PXO
Structure of the Diels Alderase enzyme AbyU, from Micromonospora maris, co-crystallised with a non transformable substrate analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 193 |
| Detector technology | PIXEL |
| Collection date | 2021-04-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.570, 61.560, 87.780 |
| Unit cell angles | 90.00, 112.96, 90.00 |
Refinement procedure
| Resolution | 49.020 - 1.950 |
| R-factor | 0.2191 |
| Rwork | 0.218 |
| R-free | 0.24544 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dyv |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.682 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.560 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmeas | 0.189 | |
| Rpim | 0.076 | 0.938 |
| Number of reflections | 52793 | 3710 |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.3 | |
| CC(1/2) | 0.989 | 0.293 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.02 M MgCl2, 0.1 M HEPES, 22% Polyacrylic acid sodium salt (MW 5100), pH 7.5 |
