6ER5
X-ray structure of Trypanothione Reductase from Leishmania infantum in complex with 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-22 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.073 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 103.330, 103.330, 191.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 73.010 - 3.370 |
R-factor | 0.20553 |
Rwork | 0.203 |
R-free | 0.26495 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2jk6 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.424 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 73.010 | 3.450 |
High resolution limit [Å] | 3.370 | 3.370 |
Rmerge | 0.200 | |
Number of reflections | 15365 | 1114 |
<I/σ(I)> | 16.45 | 2.4 |
Completeness [%] | 99.9 | 99.6 |
Redundancy | 25.38 | 26.29 |
CC(1/2) | 0.999 | 0.940 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | Ammonium sulfate 1.4-1.7 M, TRIS-HCl buffer pH=8.0-8.7 |