4ORI
Rat 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 | 2013-02-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 124.365, 43.845, 63.305 |
| Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.500 |
| R-factor | 0.18311 |
| Rwork | 0.180 |
| R-free | 0.23450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uuo |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.166 |
| 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] | 20.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 56541 | |
| <I/σ(I)> | 15.1 | |
| Completeness [%] | 93.6 | 92.4 |
| Redundancy | 4.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | 1.64 M Ammonium sulfate, 0.1 M Sodium Acetate, pH 4.2, 1.2 M NaCl, and 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
