6OEY
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 117.360, 117.360, 224.180 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.000 - 2.100 |
R-factor | 0.1777 |
Rwork | 0.176 |
R-free | 0.20660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nev |
RMSD bond length | 0.013 |
RMSD bond angle | 1.123 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 91815 | 8473 |
<I/σ(I)> | 13.5 | |
Completeness [%] | 99.0 | |
Redundancy | 13.2 | |
CC(1/2) | 0.999 | 0.598 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2 microL of protein were mixed with 2 microL of well solution (500 microL; 0.1 M HEPES, pH 7.5, 2.2 M (NH4)2SO4); crystals grew within 2weeks |