5SA3
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434874
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 | 2021-01-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91266 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.570, 108.620, 112.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 77.990 - 1.740 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.21720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.544 |
| 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] | 80.570 | 80.570 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.085 | 0.048 | 2.216 |
| Rmeas | 0.092 | 0.052 | 2.392 |
| Rpim | 0.035 | 0.020 | 0.894 |
| Total number of observations | 680647 | 8183 | 51332 |
| Number of reflections | 100864 | ||
| <I/σ(I)> | 11.3 | 36.8 | 0.9 |
| Completeness [%] | 99.6 | 99.7 | 99 |
| Redundancy | 6.7 | 6.4 | 7 |
| CC(1/2) | 0.998 | 0.998 | 0.324 |
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 |
