9C7L
Crystal structure of pentalenene synthase variant F76A complexed with 2-fluorofarnesyl diphosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 63 |
| Unit cell lengths | 181.521, 181.521, 55.763 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.840 - 2.200 |
| R-factor | 0.1859 |
| Rwork | 0.184 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.501 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20_4444) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.119 | 1.860 |
| Number of reflections | 53642 | 4642 |
| <I/σ(I)> | 16.8 | 2.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 20.9 | 21.3 |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 100 mM HEPES, pH 7.5, containing 2 M ammonium sulfate and 2% PEG400 |
