9QZU
Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 293.15 |
| Detector technology | PIXEL |
| Collection date | 2024-04-01 |
| Detector | DECTRIS EIGER2 X CdTe 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 95.330, 95.330, 249.240 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.350 - 2.360 |
| R-factor | 0.2087 |
| Rwork | 0.206 |
| R-free | 0.25740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 126.960 | 2.050 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Number of reflections | 28484 | 28451 |
| <I/σ(I)> | 3.86 | |
| Completeness [%] | 100.0 | |
| Redundancy | 23.52 | |
| CC(1/2) | 0.930 | 0.440 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 293.15 | 42.5 % PEG3350, 0.1M Li2So4, 0.1 Tris-HCl (pH 8.5) |
