7DVI
Crystal Structure of AbnU: An exo-specific intermolecular Diels-Alderase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-28 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.974 |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 104.437, 104.437, 67.661 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.220 - 2.000 |
| R-factor | 0.1932 |
| Rwork | 0.191 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dyv |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.764 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.260 | 45.220 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.960 | 2.000 |
| Rmerge | 0.064 | 0.035 | 0.629 |
| Rmeas | 0.065 | 0.035 | 0.638 |
| Rpim | 0.011 | 0.007 | 0.108 |
| Total number of observations | 5776 | 37430 | |
| Number of reflections | 15158 | 222 | 1092 |
| <I/σ(I)> | 40.6 | 90.4 | 7.6 |
| Completeness [%] | 99.9 | 99.3 | 98.8 |
| Redundancy | 36.4 | 26 | 34.3 |
| CC(1/2) | 1.000 | 0.999 | 0.976 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1 M Imidazole, pH 7.0, 20% Ethanol |
