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 |