4OQV
High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
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 | 2011-11-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 90.936, 90.936, 121.938 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.230 |
R-factor | 0.14217 |
Rwork | 0.141 |
R-free | 0.15741 |
RMSD bond length | 0.029 |
RMSD bond angle | 2.488 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.250 |
High resolution limit [Å] | 1.230 | 1.230 |
Number of reflections | 168235 | |
<I/σ(I)> | 29.6 | 2.7 |
Completeness [%] | 99.8 | 100 |
Redundancy | 7.1 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 293 | 1.76 M Ammonium sulfate, 0.1 M Sodium Acetate, pH 5.4, 1.9 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 293K |