4BY0
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)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide
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 | 2012-06-18 |
| Detector | MARRESEARCH |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 124.167, 124.167, 119.839 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 80.160 - 3.100 |
| R-factor | 0.23545 |
| Rwork | 0.232 |
| R-free | 0.29748 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wx2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.664 |
| 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] | 119.840 | 3.270 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.160 | 1.340 |
| Number of reflections | 19806 | |
| <I/σ(I)> | 9.6 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8.2 | 8.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.2 M AMMONIUM SULFATE; 0.1 M BIS-TRIS, PH 6.5; 25% PEG 3550 |
