9Y6J
Avermitilol synthase: Complex with Mg, inorganic pyrophosphate, and bicyclic tetralin-based tertiary amine
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-07-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 95.552, 56.374, 72.612 |
| Unit cell angles | 90.00, 125.31, 90.00 |
Refinement procedure
| Resolution | 31.400 - 1.440 |
| R-factor | 0.1758 |
| Rwork | 0.175 |
| R-free | 0.19710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.865 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.400 | 1.460 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.110 | 1.198 |
| Rpim | 0.063 | 0.746 |
| Number of reflections | 57031 | 2748 |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 99.3 | |
| Redundancy | 3.8 | |
| CC(1/2) | 0.997 | 0.320 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 8 mg/mL avermitilol synthase, 0.1 M bis-tris propane (pH 8.5-9.4), 30%PEG 6000, and 0.3-0.5% n-dodecyl-beta-D-maltoside |
