9BAT
Crystal structure of sterol 14 alpha-demethylase (CYP51) from deep-sea fish Coryphaenoides armatus (abyssal grenadier) in the ligand-free state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-02-01 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.596, 63.135, 104.860 |
| Unit cell angles | 90.00, 97.59, 90.00 |
Refinement procedure
| Resolution | 29.090 - 2.900 |
| R-factor | 0.2329 |
| Rwork | 0.232 |
| R-free | 0.24817 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.063 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.090 | 2.970 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.075 | 0.726 |
| Rmeas | 0.082 | 0.799 |
| Rpim | 0.035 | 0.328 |
| Number of reflections | 18679 | 1073 |
| <I/σ(I)> | 27 | 2.5 |
| Completeness [%] | 96.9 | 98.1 |
| Redundancy | 5.9 | 5.4 |
| CC(1/2) | 1.000 | 0.786 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.7 | 291 | PEG 3350, Magnesium Acetate, Tetradecyl-b-D-maaltoside |
