6FMO
Crystal structure of the substrate (obtusifoliol)-bound and ligand-free I105F mutant of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-10-18 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.12713 |
Spacegroup name | P 31 1 2 |
Unit cell lengths | 154.310, 154.310, 178.876 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 133.640 - 3.180 |
R-factor | 0.26162 |
Rwork | 0.260 |
R-free | 0.29289 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ck8 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.846 |
Data reduction software | HKL-2000 |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 133.640 | 3.270 |
High resolution limit [Å] | 3.180 | 3.180 |
Rmerge | 0.061 | |
Rpim | 0.697 | |
Number of reflections | 38484 | 2990 |
<I/σ(I)> | 14.6 | 1 |
Completeness [%] | 99.3 | 99.6 |
Redundancy | 6.2 | 6.4 |
CC(1/2) | 0.386 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 290 | Obtusifoliol, PEG 4000, potassium phosphate, sodium chloride |