4C27
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)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide
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 | 73.104, 79.158, 176.945 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.360 - 1.950 |
R-factor | 0.18578 |
Rwork | 0.183 |
R-free | 0.23324 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4c0c |
RMSD bond length | 0.019 |
RMSD bond angle | 1.979 |
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] | 88.470 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.170 | 1.460 |
Number of reflections | 75330 | |
<I/σ(I)> | 8.3 | 1.5 |
Completeness [%] | 99.5 | 96.4 |
Redundancy | 7.4 | 6.7 |
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, 2% 2,5-HEXANEDIOL |