9TAR
De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with product formed in crystallo after irradiation
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 21 1 |
| Unit cell lengths | 39.680, 82.090, 39.690 |
| Unit cell angles | 90.00, 110.20, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.500 |
| R-factor | 0.17719 |
| Rwork | 0.175 |
| R-free | 0.21433 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.355 |
| 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 | 1.600 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.055 | 0.650 |
| Number of reflections | 37382 | 6489 |
| <I/σ(I)> | 11.98 | 1.88 |
| Completeness [%] | 97.4 | 96.4 |
| Redundancy | 3.52 | 3.43 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.2 Potassium fluoride 20 % (w/v) PEG 4000 |
