4UQH
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-(3,4-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 | 2014-03-26 |
| Detector | MARRESEARCH |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 128.394, 128.394, 116.573 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 111.190 - 2.430 |
| R-factor | 0.19715 |
| Rwork | 0.194 |
| R-free | 0.24651 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c0c |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.594 |
| 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] | 116.570 | 2.560 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Rmerge | 0.170 | 1.990 |
| Number of reflections | 21961 | |
| <I/σ(I)> | 11.7 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.8 | 13.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 0.3 M AMMONIUM SULFATE, 0.1 M BIS- TRIS, PH 5.5; 19% PEG 3350 |
