3I6R
Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM74
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 64 |
| Unit cell lengths | 85.442, 85.442, 138.554 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.500 |
| R-factor | 0.23849 |
| Rwork | 0.236 |
| R-free | 0.27595 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i65 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.072 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.750 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.063 | 0.624 |
| Number of reflections | 19853 | |
| <I/σ(I)> | 32.5 | 3.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.5 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.16 M Ammonium sulfate, 0.1 M Sodium Acetate, pH 4.6, 18-20% PEG4000, 25% Glycerol, and 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
