9IFE
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z943693514
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 101.262, 63.529, 169.441 |
| Unit cell angles | 90.00, 97.83, 90.00 |
Refinement procedure
| Resolution | 49.960 - 1.680 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.22880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.867 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.21.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.960 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Number of reflections | 243002 | 12068 |
| <I/σ(I)> | 10.4 | 0.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.9 | 7 |
| CC(1/2) | 1.000 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 12-14% PEG3350, 22-24% MPD, 40 mM imidazole pH 8.0, 50 mM NaBr |
