9TAQ
De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with substrate
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-08-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 |
| Unit cell lengths | 39.790, 40.000, 87.410 |
| Unit cell angles | 94.48, 97.94, 110.75 |
Refinement procedure
| Resolution | 30.000 - 1.400 |
| R-factor | 0.26184 |
| Rwork | 0.260 |
| R-free | 0.29611 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.362 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.500 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.069 | 0.624 |
| Number of reflections | 90893 | 17188 |
| <I/σ(I)> | 7.47 | 1.66 |
| Completeness [%] | 93.3 | 94.4 |
| Redundancy | 3.45 | 3.62 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M Tris/HCl pH 8.5 25 % (w/v) PEG 4000 |
