4CQ9
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6253
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 | P 1 21 1 |
Unit cell lengths | 53.762, 135.445, 67.873 |
Unit cell angles | 90.00, 89.64, 90.00 |
Refinement procedure
Resolution | 49.970 - 2.720 |
R-factor | 0.1972 |
Rwork | 0.194 |
R-free | 0.26760 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.010 |
RMSD bond angle | 1.180 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.970 | 2.730 |
High resolution limit [Å] | 2.720 | 2.720 |
Rmerge | 0.070 | 0.280 |
Number of reflections | 21958 | |
<I/σ(I)> | 7.9 | 2.4 |
Completeness [%] | 84.5 | 83.1 |
Redundancy | 1.9 | 2 |
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 (20% PEG 3350, 0.2M LITHIUM CHLORIDE) |