9JFM
Co-crystal Structure of sEH with tetrahydroberberine derivative
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-13 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 91.890, 91.890, 244.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.750 - 3.130 |
| R-factor | 0.1936 |
| Rwork | 0.192 |
| R-free | 0.22620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zd3 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.579 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.750 | 3.240 |
| High resolution limit [Å] | 3.130 | 3.130 |
| Number of reflections | 11492 | 1115 |
| <I/σ(I)> | 15.93 | |
| Completeness [%] | 99.8 | |
| Redundancy | 36.7 | |
| CC(1/2) | 0.994 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.15 M Potassium bromide, 30% w/v Polyethylene glycol monomethyl ether 2,000 |
