5S9V
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434826
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 | 80.030, 108.790, 111.930 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.190 - 1.900 |
| R-factor | 0.1866 |
| Rwork | 0.184 |
| R-free | 0.22860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.485 |
| 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] | 65.100 | 65.100 | 1.950 |
| High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
| Rmerge | 0.095 | 0.028 | 2.285 |
| Rmeas | 0.103 | 0.030 | 2.477 |
| Rpim | 0.040 | 0.012 | 0.949 |
| Total number of observations | 518009 | 6378 | 38074 |
| Number of reflections | 77649 | ||
| <I/σ(I)> | 11.2 | 44.6 | 0.8 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 6.7 | 6.4 | 6.7 |
| CC(1/2) | 0.999 | 0.999 | 0.330 |
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 |
