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 |