8PF4
Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2023-04-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.88560 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 100.922, 63.635, 169.104 |
| Unit cell angles | 90.00, 97.29, 90.00 |
Refinement procedure
| Resolution | 167.740 - 1.840 |
| R-factor | 0.18113 |
| Rwork | 0.179 |
| R-free | 0.22684 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.484 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 167.740 | 2.030 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Number of reflections | 135585 | 6779 |
| <I/σ(I)> | 8.1 | 1.6 |
| Completeness [%] | 94.7 | |
| Redundancy | 5.5 | |
| CC(1/2) | 0.994 | 0.655 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 13-15% PEG3350, 22-24% MPD, 40 mM imidazole pH 7.5, 50 mM NaBr |
