8VK6
14alpha-demethylase (CYP51) with amide-linked long arm extension antifungal azole inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-28 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.686, 65.537, 80.962 |
| Unit cell angles | 90.00, 98.50, 90.00 |
Refinement procedure
| Resolution | 44.110 - 1.890 |
| R-factor | 0.1966 |
| Rwork | 0.196 |
| R-free | 0.22550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lxj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.861 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.110 | 1.930 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.051 | 1.233 |
| Rpim | 0.035 | 0.924 |
| Number of reflections | 61571 | 3811 |
| <I/σ(I)> | 7 | 0.6 |
| Completeness [%] | 97.0 | 92.9 |
| Redundancy | 3.6 | |
| CC(1/2) | 0.998 | 0.496 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 291 | 44% PEG400, 0.1 M glycine, pH 9.5 |
