5XIJ
Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with Inhibitor 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-10-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97625 |
Spacegroup name | P 1 |
Unit cell lengths | 76.848, 93.158, 91.012 |
Unit cell angles | 89.81, 104.52, 99.60 |
Refinement procedure
Resolution | 40.360 - 2.500 |
R-factor | 0.18308 |
Rwork | 0.180 |
R-free | 0.23970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4twa |
RMSD bond length | 0.014 |
RMSD bond angle | 1.693 |
Data reduction software | MxCuBE |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
Rmerge | 0.082 | 0.016 | 0.696 |
Rmeas | 0.094 | 0.018 | 0.810 |
Rpim | 0.047 | 0.009 | 0.413 |
Total number of observations | 325216 | ||
Number of reflections | 82049 | 4050 | |
<I/σ(I)> | 8.5 | ||
Completeness [%] | 98.7 | 99.4 | 97.8 |
Redundancy | 4 | 3.9 | 3.8 |
CC(1/2) | 0.999 | 0.728 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 10%(w/v) PEG 8K, 20%(v/v) ethylene glycol, 0.03M of each ethylene glycol and 0.1M bicine/Trizma base |