5AJR
Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol)
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 | 2014-12-22 |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 63.060, 63.060, 221.750 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 54.610 - 2.750 |
| R-factor | 0.26604 |
| Rwork | 0.266 |
| R-free | 0.27407 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zg2 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.891 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (MR) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.610 | 2.820 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.070 | 0.690 |
| Number of reflections | 14063 | |
| <I/σ(I)> | 21.3 | 3.5 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | pH 7.4 |
