9R2D
Crystal structure of allylic transferase enzyme ASB1.3 (K39A)
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 | 2024-10-07 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 70.707, 142.475, 119.311 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.430 - 1.690 |
| R-factor | 0.186 |
| Rwork | 0.185 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.194 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.430 | 1.730 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rpim | 0.027 | 0.949 |
| Number of reflections | 67749 | 4796 |
| <I/σ(I)> | 11.35 | 0.3 |
| Completeness [%] | 98.8 | 83.06 |
| Redundancy | 13.4 | |
| CC(1/2) | 0.999 | 0.360 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M ADA, 0.2 M ammonium sulphate, 18% v/v PEG Smear High, pH 6.5 |
