6FMU
Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol
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 | 2017-01-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.235, 102.257, 58.661 |
| Unit cell angles | 90.00, 112.97, 90.00 |
Refinement procedure
| Resolution | 37.130 - 1.800 |
| R-factor | 0.1565 |
| Rwork | 0.155 |
| R-free | 0.18120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v6o |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.081 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.066 | 0.700 |
| Number of reflections | 71563 | 4144 |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 99.5 | 96.9 |
| Redundancy | 6.9 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | Bis-tris 0.1M PH = 7.0; Peg 3350 20%; KI 0.2 M |
