3KJS
Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 175.620, 175.620, 249.905 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.500 |
| R-factor | 0.20167 |
| Rwork | 0.200 |
| R-free | 0.23378 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h2q |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.183 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.060 | 0.256 |
| Number of reflections | 134571 | |
| <I/σ(I)> | 13 | 4 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 50mM Hepes, pH 7.0, 10mM magnesium chloride, 1.5-1.7M ammonium sulfate, 5-10% ethylene glycol, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
