5SA2
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1148747945
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) | 0.91263 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.050, 108.700, 112.090 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 78.030 - 1.780 |
| R-factor | 0.2001 |
| Rwork | 0.198 |
| R-free | 0.23820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.541 |
| 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] | 78.030 | 78.030 | 1.830 |
| High resolution limit [Å] | 1.780 | 7.960 | 1.780 |
| Rmerge | 0.093 | 0.030 | 2.620 |
| Rmeas | 0.101 | 0.032 | 2.830 |
| Rpim | 0.039 | 0.013 | 1.062 |
| Total number of observations | 632270 | 7702 | 47782 |
| Number of reflections | 94232 | ||
| <I/σ(I)> | 10.3 | 41.9 | 0.7 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.7 | 6.4 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.343 |
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 |
