3HBB
Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate
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 | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 176.571, 176.571, 251.848 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.940 - 3.000 |
| R-factor | 0.203 |
| Rwork | 0.201 |
| R-free | 0.23885 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h2q chain A |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.137 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0053) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.970 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.152 | 0.472 |
| Number of reflections | 77643 | |
| <I/σ(I)> | 7.9 | 3 |
| Completeness [%] | 97.2 | 98.3 |
| Redundancy | 6.7 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 1.5-1.7 M ammonium sulfate, 0.01 M magnesium chloride, 5% ethylene glycol and 0.05 M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
