3G0U
Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-05-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 90.752, 90.752, 122.799 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 78.590 - 2.000 |
R-factor | 0.17128 |
Rwork | 0.170 |
R-free | 0.20281 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d3h |
RMSD bond length | 0.032 |
RMSD bond angle | 2.253 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0066) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.590 | 2.052 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 40082 | |
Completeness [%] | 99.9 | 99.69 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 291 | Drops: 20mg/mL protein in 50mM HEPES, pH 7.7, 400mM NaCl, 30% glycerol, 1mM EDTA, 10mM N,N-dimethylundecylamin-N-oxide (C11DAO) precipitant solution: 0.1M acetate pH 4.6-5.0, 40mM C11DAO, 20.8mM N,N-dimethyldecylamine-N-oxide (DDAO), 2mM dihydroorotate (DHO), 1.8-2.4M ammonium sulfate, 1mM inhibitors reservoir: 0.1M acetate pH 4.8, 2.4-2.6M ammonium sulfate, 30% glycerol , VAPOR DIFFUSION, HANGING DROP, temperature 291K |