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 |