8K4H
Crystal structure of PDE4D complexed with benzbromarone
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) | 0.9790 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.507, 79.808, 162.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.450 - 1.950 |
| R-factor | 0.2484 |
| Rwork | 0.247 |
| R-free | 0.27890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.526 |
| 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 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.162 | 0.087 | 0.927 |
| Rmeas | 0.169 | 0.091 | 0.963 |
| Rpim | 0.047 | 0.026 | 0.262 |
| Total number of observations | 724179 | ||
| Number of reflections | 55562 | 5891 | 5454 |
| <I/σ(I)> | 2.8 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 13 | 12.1 | 13.4 |
| CC(1/2) | 0.984 | 0.996 | 0.872 |
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 |
