9V34
Crystal structure of DHODH inhibitor HL6 in complex with DHODH
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 293.15 |
| Detector technology | PIXEL |
| Collection date | 2024-06-24 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 91.082, 91.082, 122.669 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.690 - 1.600 |
| R-factor | 0.1871 |
| Rwork | 0.186 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.901 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.690 | 4.340 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 77503 | 77617 |
| <I/σ(I)> | 4.9 | |
| Completeness [%] | 99.9 | |
| Redundancy | 18.8 | |
| CC(1/2) | 0.989 | 0.993 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | Sodium chloride, 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid, Ethylene Diamine Tetraacetic Acid, Glycerol |
