8SBI
Crystal structure of human sterol 14 alpha-demethylase (CYP51) in the ligand-free state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2023-03-14 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 143.810, 55.640, 103.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.010 - 2.730 |
| R-factor | 0.23085 |
| Rwork | 0.230 |
| R-free | 0.24575 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.105 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.010 | 2.800 |
| High resolution limit [Å] | 2.730 | 2.730 |
| Rmerge | 0.126 | 0.874 |
| Rpim | 0.076 | 0.524 |
| Number of reflections | 22239 | 1597 |
| <I/σ(I)> | 9.1 | 1.3 |
| Completeness [%] | 98.2 | 96.2 |
| Redundancy | 4 | 3.9 |
| CC(1/2) | 0.672 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 290 | potassium formate, PEG 3350, n-deconyl sucrose |
