4NEW
Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-04-09 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 43 2 2 |
| Unit cell lengths | 86.846, 86.846, 151.099 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.000 - 2.800 |
| R-factor | 0.232 |
| Rwork | 0.232 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bzl |
| RMSD bond length | 0.011 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.028 | 0.110 |
| Number of reflections | 14005 | |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 93.9 | 75.4 |
| Redundancy | 1.72 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 298 | 0.1M TRIS, pH 8.0, 0.2M CaCl2, 20-22% PEG2000MME, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
