3DGA
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | OTHER |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-06 |
Detector | Nonius Kappa CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.377, 156.015, 164.567 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.180 - 2.700 |
R-factor | 0.205 |
Rwork | 0.205 |
R-free | 0.25600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j3i |
RMSD bond length | 0.225 |
RMSD bond angle | 1.900 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.080 | 0.299 |
Number of reflections | 41385 | |
<I/σ(I)> | 18.8 | 4.41 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 4.7 | 3.17 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.6 | 297 | PEG 4000, NH4OAc, pH 4.6, MICROBATCH, temperature 297K |