5SA1
PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434944
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) | 0.91263 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 80.060, 109.060, 112.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.090 - 1.840 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.23230 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6rb5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.518 |
| 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] | 80.060 | 80.060 | 1.890 |
| High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
| Rmerge | 0.105 | 0.053 | 2.393 |
| Rmeas | 0.114 | 0.058 | 2.593 |
| Rpim | 0.044 | 0.023 | 0.989 |
| Total number of observations | 571346 | 6993 | 42442 |
| Number of reflections | 85702 | ||
| <I/σ(I)> | 10 | 33 | 0.8 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 6.7 | 6.4 | 6.8 |
| CC(1/2) | 0.998 | 0.998 | 0.302 |
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 |
