1J3K
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.679, 158.093, 165.738 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.980 - 2.090 * |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 23.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.000 | 2.140 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.055 * | 0.280 * |
| Total number of observations | 661139 * | |
| Number of reflections | 90060 | |
| <I/σ(I)> | 9 | |
| Completeness [%] | 97.5 | 90.4 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Batch method * | 4.6 | 298 | PEG 4000, ammonium acetate, sodium acetate, pH 4.6, microbatch under oil, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | enzyme | 10 (mg/ml) | |
| 2 | 1 | 1 | sodium acetate | 0.1 (mM) | pH4.6 |
| 3 | 1 | 1 | PEG4000 | 25 (%(w/v)) | |
| 4 | 1 | 1 | ammonium acetate | 0.2 (M) |
