4COH
Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor
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 | 2012-09-22 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.218, 96.392, 137.113 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 137.110 - 2.080 |
R-factor | 0.17751 |
Rwork | 0.174 |
R-free | 0.24295 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wx2 |
RMSD bond length | 0.022 |
RMSD bond angle | 2.012 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 137.360 | 2.190 |
High resolution limit [Å] | 2.080 | 2.080 |
Rmerge | 0.150 | 0.890 |
Number of reflections | 60841 | |
<I/σ(I)> | 9.2 | 1.8 |
Completeness [%] | 95.6 | 76 |
Redundancy | 7.2 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | 0.05 M AMMONIUM CITRATE, PH 7.0; 14% PEG 3350 |