9EQD
Crystal structure of an engineered enzyme containing a genetically encoded thiourea, CT1.5
This is a non-PDB format compatible entry.
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 | 2023-12-12 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 69.919, 69.919, 122.243 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.020 - 1.440 |
| R-factor | 0.1659 |
| Rwork | 0.165 |
| R-free | 0.19030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.459 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.020 | 1.480 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Number of reflections | 57702 | 2422 |
| <I/σ(I)> | 18.16 | 0.4 |
| Completeness [%] | 90.9 | 50.72 |
| Redundancy | 16.1 | 4.8 |
| CC(1/2) | 1.000 | 0.613 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | Precipitant mix: 1.4 M Sodium malonate dibasic monohydrate Protein buffer: 0.1 M citrate buffer |
