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 |
