6LEU
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
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 | 10.000 - 2.590 |
Rwork | 0.189 |
R-free | 0.26090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.790 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 10.000 | 2.740 |
High resolution limit [Å] | 2.590 | 2.650 |
Rmerge | 0.071 | 0.479 |
Number of reflections | 40994 | 5900 |
<I/σ(I)> | 14.5 | |
Completeness [%] | 90.8 | |
Redundancy | 3.99 |
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 |