4CQ8
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with Genz-669178
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-02 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 147.820, 69.130, 103.850 |
Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
Resolution | 46.860 - 1.980 |
R-factor | 0.1708 |
Rwork | 0.170 |
R-free | 0.19010 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.050 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.050 | 0.490 |
Number of reflections | 69060 | |
<I/σ(I)> | 15 | 1.7 |
Completeness [%] | 97.4 | 85.3 |
Redundancy | 3.2 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | CO-CRYSTALS WERE GROWN BY VAPOUR DIFFUSION AT 20 DEGREES C FROM A SOLUTION OF PROTEIN AT 10 MG/ML IN BUFFER (10 MM HEPES PH 7.8, 100 MM SODIUM CHLORIDE, 5% GLYCEROL, 10 MM DTT, 1 MM LDAO) CONTAINING 2 MM L-DIHYDROOROTATE, 2 MM GENZ-669178, 10 MM LDAO, MIXED WITH AN EQUAL VOLUME OF PRECIPITANT (24% PEG 3350, 0.2M LITHIUM CHLORIDE) |