6LHJ
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) 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 | 57.277, 156.483, 164.449 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.400 |
Rwork | 0.173 |
R-free | 0.20260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.696 |
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] | 10.000 | 2.470 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 58202 | 4264 |
<I/σ(I)> | 15.7 | |
Completeness [%] | 99.1 | |
Redundancy | 5.7 | |
CC(1/2) | 0.994 | 0.616 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | 0.1M sodium acetate, pH 4.6, 0.2M ammonium acetate, 25% PEG 4000 |