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 |