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 |
