7XAB
Crystal structure of PDE4D catalytic domain complexed with compound 22d
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-12 |
Detector | RIGAKU HyPix-3000 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.622, 80.410, 162.952 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.685 - 2.001 |
R-factor | 0.197869925293 |
Rwork | 0.195 |
R-free | 0.24709 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wqa |
RMSD bond length | 0.008 |
RMSD bond angle | 0.871 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.685 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.049 | 0.243 |
Number of reflections | 52475 | 5169 |
<I/σ(I)> | 22.6 | 4.2 |
Completeness [%] | 99.2 | 99.1 |
Redundancy | 4.2 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M HEPES (pH 7.4), 0.1 M MgCl2, 15% PEG3350, 10% isopropanol, and 25% ethylene glycol |