5S9T
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1614545742
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 | 80.350, 108.900, 112.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 78.100 - 1.660 |
| R-factor | 0.1896 |
| Rwork | 0.188 |
| R-free | 0.22080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.592 |
| 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] | 80.350 | 80.350 | 1.700 |
| High resolution limit [Å] | 1.660 | 7.420 | 1.660 |
| Rmerge | 0.108 | 0.044 | 2.192 |
| Rmeas | 0.118 | 0.048 | 2.398 |
| Rpim | 0.046 | 0.019 | 0.964 |
| Total number of observations | 763136 | 9075 | 51913 |
| Number of reflections | 116537 | ||
| <I/σ(I)> | 10.2 | 31.4 | 0.8 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.5 | 6.2 | 6.1 |
| CC(1/2) | 0.997 | 0.995 | 0.312 |
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 |
