6RTJ
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 1 hour of soaking
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-08 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.00 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.665, 102.187, 58.521 |
| Unit cell angles | 90.00, 112.89, 90.00 |
Refinement procedure
| Resolution | 39.790 - 2.000 |
| R-factor | 0.1861 |
| Rwork | 0.184 |
| R-free | 0.22350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.146 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.790 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.056 | 0.639 |
| Number of reflections | 51649 | 3788 |
| <I/σ(I)> | 13.9 | |
| Completeness [%] | 98.9 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 20% PEG3350, BISTRIS 0.1M pH 7.0, 0.2M KI, 5mM DTT |
