3DG8
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-08-10 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.516, 155.404, 165.183 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.430 - 2.580 |
R-factor | 0.199 |
Rwork | 0.199 |
R-free | 0.23900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j3k |
RMSD bond length | 0.240 |
RMSD bond angle | 1.600 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.650 |
High resolution limit [Å] | 2.560 | 2.560 |
Rmerge | 0.066 | 0.265 |
Number of reflections | 45609 | |
<I/σ(I)> | 16.5 | 6.36 |
Completeness [%] | 97.6 | 95 |
Redundancy | 4.2 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.6 | 297 | PEG 4000, NH4OAc, pH 4.6, MICROBATCH, temperature 297K |