9F1A
Crystal structure of human soluble epoxide hydrolase C-terminal domain in complex with a benzohomoadamantane-based urea inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-11-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 93.019, 81.756, 108.112 |
| Unit cell angles | 90.00, 90.54, 90.00 |
Refinement procedure
| Resolution | 70.840 - 2.800 |
| R-factor | 0.2241 |
| Rwork | 0.220 |
| R-free | 0.29220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.448 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.840 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 20104 | 2001 |
| <I/σ(I)> | 7.07 | |
| Completeness [%] | 98.0 | |
| Redundancy | 2 | |
| CC(1/2) | 0.903 | 0.594 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277.15 | 20% PEG 3350, 0.2 M malic acid, 0.05 M HEPES, 10% Ethylene Glycol |
