6RTM
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1-[(dimethylamino)methyl]-2-naphthol at 2 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 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.042, 102.002, 58.540 |
Unit cell angles | 90.00, 112.78, 90.00 |
Refinement procedure
Resolution | 40.500 - 2.100 |
R-factor | 0.1858 |
Rwork | 0.183 |
R-free | 0.23440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2v6o |
RMSD bond length | 0.012 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.500 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.062 | 0.627 |
Number of reflections | 44319 | 3577 |
<I/σ(I)> | 16.1 | |
Completeness [%] | 98.7 | |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | PEG 3350, 0.2M KI, 0.1 Mi BISTRIS, 5mM DTT |