5MVC
Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.872 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.190, 91.190, 122.645 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.849 - 1.850 |
| R-factor | 0.1631 |
| Rwork | 0.162 |
| R-free | 0.18920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ylw |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.311 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 78.973 | 29.849 | 1.950 |
| High resolution limit [Å] | 1.850 | 5.850 | 1.850 |
| Rmerge | 0.069 | 0.669 | |
| Rmeas | 0.186 | 0.073 | 0.712 |
| Rpim | 0.061 | 0.024 | 0.241 |
| Total number of observations | 471097 | ||
| Number of reflections | 50919 | ||
| <I/σ(I)> | 9.4 | 9.1 | 1.2 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 9.3 | 9.1 | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 0.2M KBr, 0.2M KSCN, 0.1M NaAc pH 5.2, 35% PEG 400, 5% PGA-LM |
