3JSU
Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-01-31 |
Detector | Nonius Kappa CCD |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.991, 157.375, 165.511 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.500 - 2.700 |
Rwork | 0.206 |
R-free | 0.23300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j3k |
RMSD bond length | 0.008 |
RMSD bond angle | 1.400 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.390 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.418 | |
Number of reflections | 43269 | |
<I/σ(I)> | 16 | |
Completeness [%] | 99.7 | 98.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | vapor diffusion, microbatch | 4.5 | 297 | PEG4000, NH4OAc, pH 4.5, vapor diffusion, microbatch, temperature 297K |