4CQA
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6273
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-10-08 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.950, 166.410, 63.160 |
Unit cell angles | 90.00, 107.91, 90.00 |
Refinement procedure
Resolution | 60.100 - 2.820 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.23030 |
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] | 166.410 | 2.820 |
High resolution limit [Å] | 2.820 | 2.820 |
Rmerge | 0.080 | 0.350 |
Number of reflections | 24603 | |
<I/σ(I)> | 0 | 2.7 |
Completeness [%] | 97.8 | 98.7 |
Redundancy | 2.3 | 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 (20% PEG 3350, 0.1M MES PH 6.5) |