8K4C
Crystal structure of PDE4D complexed with ethaverine hydrochloride
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2023-03-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.691, 79.863, 162.862 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.930 - 2.100 |
| R-factor | 0.2369 |
| Rwork | 0.235 |
| R-free | 0.26910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.478 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.167 | 0.069 | 0.845 |
| Rmeas | 0.174 | 0.072 | 0.879 |
| Rpim | 0.048 | 0.020 | 0.240 |
| Total number of observations | 582646 | ||
| Number of reflections | 44763 | 4763 | 4385 |
| <I/σ(I)> | 2.2 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 13 | 12.1 | 13.1 |
| CC(1/2) | 0.994 | 0.998 | 0.859 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.1 M HEPES, 0.2 M MgCl2, 10 % (v/v) Isopropanol, 30 % (v/v) Ethylene glycol, 18 % (w/v) PEG 3350 |
