4KY4
Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Detector technology | PIXEL |
Collection date | 2012-11-04 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.1 |
Spacegroup name | P 1 |
Unit cell lengths | 53.539, 145.122, 176.159 |
Unit cell angles | 89.97, 89.95, 89.89 |
Refinement procedure
Resolution | 48.280 - 2.790 |
R-factor | 0.2222 |
Rwork | 0.220 |
R-free | 0.26760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eil |
RMSD bond length | 0.012 |
RMSD bond angle | 1.636 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 48.280 |
High resolution limit [Å] | 2.790 |
Number of reflections | 121332 |
Completeness [%] | 94.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 18% PEG 3350, 0.1 M Potassium Formate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 18% PEG 3350, 0.1 M Potassium Formate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |