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 |