4C28
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-(4-chlorophenyl)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 21 21 21 |
| Unit cell lengths | 72.951, 79.005, 176.839 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.240 - 2.030 |
| R-factor | 0.18836 |
| Rwork | 0.186 |
| R-free | 0.23761 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c0c |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.911 |
| 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] | 176.840 | 2.150 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.070 | 0.540 |
| Number of reflections | 56809 | |
| <I/σ(I)> | 9.9 | 1.6 |
| Completeness [%] | 86.4 | 47.8 |
| Redundancy | 3.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.5 | 0.4 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE PH 4.5, 28% PEG 3350, 5% JEFFAMINE M-600 PH 7.0 |
