5XIK
Crystal Structure of Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in complex with tetrahydro quinazolinone febrifugine
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) | 0.96725 |
Spacegroup name | P 1 |
Unit cell lengths | 76.644, 90.140, 93.201 |
Unit cell angles | 89.46, 80.34, 76.07 |
Refinement procedure
Resolution | 43.760 - 2.500 |
R-factor | 0.1876 |
Rwork | 0.185 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4twa |
RMSD bond length | 0.014 |
RMSD bond angle | 1.717 |
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 | 0.078 | 0.029 | 0.500 |
Rmeas | 0.093 | 0.035 | 0.604 |
Rpim | 0.051 | 0.019 | 0.334 |
Total number of observations | 266115 | ||
Number of reflections | 80691 | 3958 | |
<I/σ(I)> | 7.6 | ||
Completeness [%] | 98.7 | 99.1 | 97.9 |
Redundancy | 3.3 | 3.2 | 3.2 |
CC(1/2) | 0.996 | 0.764 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 10%(w/v) PEG 8K, 20%(v/v) ethylene glycol, 0.03M of each divalent cation and 0.1M MOPS/HEPES-Na |