3IRO
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase complexed with NADPH and Q-8 antifolate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-08-30 |
| Detector | Kappa CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.544, 165.936, 84.718 |
| Unit cell angles | 90.00, 113.41, 90.00 |
Refinement procedure
| Resolution | 45.070 - 2.800 |
| Rwork | 0.206 |
| R-free | 0.27700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | A partial refined structure of 1IRM |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.070 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 48286 | |
| <I/σ(I)> | 9.7 | |
| Completeness [%] | 95.1 | 85 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5.6 | 297 | PEG4000, NH4OAc, pH 5.6, microbatch, temperature 297K |
