12TD
Structure of de novo designed salen-binding enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-10-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.11582 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.792, 86.449, 81.545 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.410 - 1.990 |
| R-factor | 0.2187 |
| Rwork | 0.214 |
| R-free | 0.25860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.674 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (2.0_5848) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 81.540 | 2.040 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.048 | 0.734 |
| Rmeas | 0.068 | 1.038 |
| Number of reflections | 18978 | 2528 |
| <I/σ(I)> | 10.1 | 1.1 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.075 M HEPES pH 7.5, 0.7 M sodium citrate, 0.075 M sodium chloride |
