6TBX
Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-07-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.677, 90.779, 82.810 |
Unit cell angles | 90.00, 115.65, 90.00 |
Refinement procedure
Resolution | 41.830 - 1.300 |
R-factor | 0.1277 |
Rwork | 0.126 |
R-free | 0.15940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jdc |
RMSD bond length | 0.013 |
RMSD bond angle | 1.842 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.390 | 1.370 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.069 | 0.447 |
Rmeas | 0.094 | 0.640 |
Rpim | 0.053 | 0.370 |
Number of reflections | 234209 | 33331 |
<I/σ(I)> | 8.3 | 2.4 |
Completeness [%] | 96.2 | 94.1 |
Redundancy | 3 | 2.8 |
CC(1/2) | 0.989 | 0.803 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 294 | 2-2.5M sodium acetate, 0.1M sodium citrate, pH 5 |