5TBO
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421
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 | 2014-04-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 64 |
| Unit cell lengths | 86.380, 86.380, 138.608 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.551 - 2.151 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.21910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i65 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.755 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.551 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.052 | 1.000 |
| Number of reflections | 31810 | |
| <I/σ(I)> | 41.1 | 1 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 12.4 | 10.2 |
| CC(1/2) | 0.565 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 293 | 0.16 M ammonium sulfate, 0.1 M sodium acetate, pH 4.4, 10% PEG4000, 24% glycerol , and 10 mM DTT |
