6FMZ
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,4-Bis(2-hydroxyethyl)piperazine
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 | 2017-06-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.935, 102.713, 59.148 |
| Unit cell angles | 90.00, 113.09, 90.00 |
Refinement procedure
| Resolution | 40.311 - 1.800 |
| R-factor | 0.1501 |
| Rwork | 0.149 |
| R-free | 0.17830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.071 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.490 |
| Number of reflections | 72511 | 4256 |
| <I/σ(I)> | 11.4 | |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 296 | peg 3350 20%, bistris 0.1 M, KI 0.2 M |
