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 |