6AOG
Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine (pyrimethamine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979305 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.589, 144.916, 176.044 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 3.200 |
R-factor | 0.24139 |
Rwork | 0.240 |
R-free | 0.27529 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eil |
RMSD bond length | 0.004 |
RMSD bond angle | 1.015 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0116) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.310 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.134 | 0.564 |
Number of reflections | 21651 | |
<I/σ(I)> | 8.3 | |
Completeness [%] | 91.2 | |
Redundancy | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.2 M ammonium citrate, pH 5.5, 22% PEG3350 |