5S9Y
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z24758179
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 | 2021-01-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.773, 108.363, 112.071 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.330 - 1.750 |
| R-factor | 0.1976 |
| Rwork | 0.196 |
| R-free | 0.23590 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.514 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.240 | 64.240 | 1.840 |
| High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
| Rmerge | 0.068 | 0.031 | 1.937 |
| Rmeas | 0.073 | 0.034 | 2.094 |
| Rpim | 0.028 | 0.013 | 0.793 |
| Total number of observations | 662683 | 20560 | 98477 |
| Number of reflections | 98469 | ||
| <I/σ(I)> | 13.6 | 48.8 | 0.9 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.7 | 6.1 | 6.9 |
| CC(1/2) | 0.999 | 0.999 | 0.434 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | MPD 22%, PEG 3350 14%, imidazole 40 mM pH 8 |
