9ENO
Crystal structure of ComplemEnT1.4 (CEnT1.4), an engineered photoenzyme for selective [2+2]-cycloadditions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.970, 73.917, 74.870 |
| Unit cell angles | 90.00, 92.85, 90.00 |
Refinement procedure
| Resolution | 51.910 - 1.730 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.22590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.963 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PDB-REDO |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.910 | 1.792 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.166 | 2.152 |
| Number of reflections | 59053 | 5851 |
| <I/σ(I)> | 6.98 | 0.41 |
| Completeness [%] | 99.0 | 92.25 |
| Redundancy | 6.9 | |
| CC(1/2) | 0.993 | 0.459 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 2.0 M ammonium sulphate, 0.2 M sodium chloride, 0.1 M sodium cacodylate |
