6N1T
Toxoplasma gondii TS-DHFR in complex with selective inhibitor 3
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 | 2016-09-26 |
| Detector | ADSC QUANTUM 315 |
| 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 | 0.2015 |
| Rwork | 0.198 |
| R-free | 0.26440 |
| 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 (5.8.0049) |
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 | 0.138 |
| Rmeas | 0.153 | 0.585 |
| Rpim | 0.065 | 0.255 |
| Number of reflections | 11564 | 1195 |
| <I/σ(I)> | 12 | |
| Completeness [%] | 62.7 | 66.2 |
| Redundancy | 4.7 | 4.4 |
| CC(1/2) | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | Compound 3, NADPH, PDDF, and dUMP were combined with protein and then mixed with 0.2M diammonium citrate pH 4.6 and 15% PEG3350 |
