6RTO
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 4 hours 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 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.271, 101.977, 58.472 |
Unit cell angles | 90.00, 112.57, 90.00 |
Refinement procedure
Resolution | 37.070 - 2.300 |
R-factor | 0.2004 |
Rwork | 0.198 |
R-free | 0.24660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2v6o |
RMSD bond length | 0.017 |
RMSD bond angle | 1.558 |
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] | 39.600 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.062 | 0.630 |
Number of reflections | 34230 | 3357 |
<I/σ(I)> | 12.7 | |
Completeness [%] | 99.8 | |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | PEG 3350 20%, KI 0.2 M, BISTRIS 0.1M pH = 7.2, 5mM DTT |