6RB5
Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976254 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.073, 132.622, 161.052 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 102.378 - 1.977 |
R-factor | 0.18427 |
Rwork | 0.183 |
R-free | 0.20659 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wba |
RMSD bond length | 0.008 |
RMSD bond angle | 1.370 |
Data reduction software | XDS (Jan 26, 2018 (BUILT 20180126)) |
Data scaling software | Aimless (0.7.1) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.378 | 2.012 |
High resolution limit [Å] | 1.977 | 1.977 |
Rmerge | 0.071 | 0.786 |
Rmeas | 0.078 | 0.871 |
Number of reflections | 94907 | 4693 |
<I/σ(I)> | 13.276 | 1.1 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 5.5 | 5.4 |
CC(1/2) | 0.999 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 294.15 | SEEDING IN 0,1 M Hepes pH 6.8; 2.1 M Ammonium Sulphate |