9CZE
High-Resolution Structure of Human DHODH for Molecular Replacement in Fragment Screening Campaign
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 90.597, 90.597, 123.232 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.460 - 1.600 |
| Rwork | 0.180 |
| R-free | 0.19680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.067 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.460 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 77597 | 3816 |
| <I/σ(I)> | 11.3 | 1.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 9.8 | 9.9 |
| CC(1/2) | 0.971 | 0.595 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.8 | 293.15 | 0.1 M sodium acetate trihydrate pH 4.8, 1.8 M ammonium sulfate and 30% (v/v) glycerol |
