6AOH
Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF, and 5-(4-(3-(2-methoxypyrimidin-5-yl)phenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-2533)
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 | 2016-09-26 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979282 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.209, 144.343, 174.189 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.500 |
| R-factor | 0.20148 |
| Rwork | 0.198 |
| R-free | 0.26437 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eil |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.118 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0016) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.630 |
| High resolution limit [Å] | 3.500 | 3.500 |
| Rmerge | 0.138 | 0.523 |
| Number of reflections | 11564 | |
| <I/σ(I)> | 12 | |
| Completeness [%] | 62.7 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 0.2 M ammonium citrate, pH 4.6, 15% PEG3350 |
