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 |
