6LH9
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 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 | 57.703, 155.878, 164.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.951 - 2.644 |
| Rwork | 0.252 |
| R-free | 0.33190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dp3 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.797 |
| 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] | 43.951 | 2.750 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Rmerge | 0.103 | 0.500 |
| Number of reflections | 39860 | 4061 |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 90.6 | |
| Redundancy | 5.08 |
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% PEG4000 |
