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 |