5IZC
Trypanosoma brucei PTR1 in complex with inhibitor F032
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 | 2014-12-18 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.630, 89.443, 82.645 |
Unit cell angles | 90.00, 115.87, 90.00 |
Refinement procedure
Resolution | 74.360 - 1.920 |
R-factor | 0.1633 |
Rwork | 0.161 |
R-free | 0.20570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wcd |
RMSD bond length | 0.019 |
RMSD bond angle | 2.021 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 74.364 | 44.722 | 2.020 |
High resolution limit [Å] | 1.920 | 6.070 | 1.920 |
Rmerge | 0.035 | 0.333 | |
Rmeas | 0.108 | ||
Rpim | 0.061 | ||
Total number of observations | 217984 | ||
Number of reflections | 73011 | ||
<I/σ(I)> | 7.7 | 8 | 2 |
Completeness [%] | 98.0 | 99.5 | 96.9 |
Redundancy | 3 | 3.2 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | TbPTR1 6-10 mg/mL in 20 mM Tris-HCl pH 7.5 and 10 mM DTT or BME) and precipitant (1.5-2.5 M Sodium Acetate and 0.1 M Sodium Citrate pH 5) |