4DP3
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | Cu FINE FOCUS |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-01 |
| Detector | Nonius Kappa CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.499, 156.198, 164.586 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.900 - 2.400 |
| Rwork | 0.205 |
| R-free | 0.23900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1j3k |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.340 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | CNS (1.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.900 | 20.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.140 | 2.400 |
| Rmerge | 0.047 | 0.039 | 0.248 |
| Number of reflections | 57735 | ||
| <I/σ(I)> | 21 | ||
| Completeness [%] | 96.5 | 99.9 | 86.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 4.5 | 297 | PEG 4000, NH4OAc, pH 4.5, Microbatch, temperature 297K |
