7Z6C
Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2022-01-27 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.8731 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 91.100, 91.100, 124.030 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.550 - 1.850 |
R-factor | 0.1778 |
Rwork | 0.177 |
R-free | 0.19020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6oc0 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.760 | 1.950 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.113 | 0.763 |
Number of reflections | 51366 | 7438 |
<I/σ(I)> | 8.8 | |
Completeness [%] | 99.9 | |
Redundancy | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | Ammonium sulfate 2 M, 100 mM sodium acetate pH 4.8, 30% glycerol. |