9IFH
PANDDA analysis - Crystal structure of Trypanosoma brucei trypanothione reductase in complex with Z2856434890
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-18 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.921237 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 102.244, 63.976, 170.385 |
| Unit cell angles | 90.00, 97.90, 90.00 |
Refinement procedure
| Resolution | 82.010 - 1.730 |
| R-factor | 0.1925 |
| Rwork | 0.191 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.833 |
| 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] | 92.770 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Number of reflections | 227892 | 11087 |
| <I/σ(I)> | 9.6 | 0.4 |
| Completeness [%] | 99.9 | 98 |
| Redundancy | 7 | 7.1 |
| 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 |
