3INV
Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP AND C-448 ANTIFOLATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-11-21 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.881, 136.900, 167.824 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.940 - 2.370 |
| Rwork | 0.189 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Leishmania major DHFR-TS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.600 |
| 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] | 46.940 | 2.450 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Rmerge | 0.061 | 0.123 |
| Number of reflections | 40406 | |
| <I/σ(I)> | 22.7 | |
| Completeness [%] | 91.5 | 84.7 |
| Redundancy | 2.8 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5.6 | 297 | PEG4000, NH4OAc, pH 5.6, microbatch, temperature 297K |
