4NEV
Crystal structure of Trypanothione Reductase from Trypanosoma brucei 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 | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-25 |
| Detector | RAYONIX MX-300 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 117.200, 117.200, 224.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.000 - 2.500 |
| R-factor | 0.235 |
| Rwork | 0.234 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2woi |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.909 |
| Data reduction software | HKL-2000 |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.750 | 2.550 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.072 | 0.530 |
| Number of reflections | 56511 | |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 8 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 298 | 0.1M HEPES, 2.0 M ammonium sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
