6LHI
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-10-09 |
| Detector | Nonius Kappa CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.308, 154.488, 163.939 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.410 - 2.590 |
| Rwork | 0.243 |
| R-free | 0.31120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dp3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.719 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.410 | 2.700 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.071 | 0.479 |
| Number of reflections | 40994 | 4171 |
| <I/σ(I)> | 9.8 | 2.1 |
| Completeness [%] | 90.8 | |
| Redundancy | 7.874 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 4.6 | 298 | 0.1M sodium acetate, pH 4.6, 0.2M ammonium acetate, 25% PEG 4000 |
