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 |
