5T0L
Crystal structure of Toxoplasma gondii TS-DHFR complexed with NADPH, dUMP, PDDF and 5-(4-(3,4-dichlorophenyl)piperazin-1-yl)pyrimidine-2,4-diamine (TRC-15)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.277, 143.983, 170.214 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 109.930 - 3.130 |
| R-factor | 0.25372 |
| Rwork | 0.253 |
| R-free | 0.27423 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eil |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.081 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.230 |
| High resolution limit [Å] | 3.120 | 3.120 |
| Rmerge | 0.127 | 0.550 |
| Number of reflections | 21429 | |
| <I/σ(I)> | 11.4 | |
| Completeness [%] | 92.4 | |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 293 | PEG3350, sodium citrate dibasic |
