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 |