3ZG2
Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO)
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 | 2012-08-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 63.699, 63.699, 223.263 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.660 - 2.800 |
| R-factor | 0.26911 |
| Rwork | 0.268 |
| R-free | 0.28245 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k1o |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.228 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.050 | 0.523 |
| Number of reflections | 13689 | |
| <I/σ(I)> | 69.4 | 3.9 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 21.2 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | MAGNESIUM CHLORIDE, POTASSIUM PHOSPHATE, GLYCEROL, PEG 3500, CYMAL 4, PH 7.4, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |
