4C0C
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2013-07-26 |
| Detector | MARRESERCH |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 128.528, 128.528, 116.721 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 80.680 - 2.040 |
| R-factor | 0.20195 |
| Rwork | 0.199 |
| R-free | 0.25365 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wx2 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.963 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 116.720 | 2.150 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.090 | 1.240 |
| Number of reflections | 36696 | |
| <I/σ(I)> | 14.6 | 1.5 |
| Completeness [%] | 99.9 | 99.2 |
| Redundancy | 11 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 0.4 M AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.0, 19% PEG 3350 |
