6LZZ
Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER IMUS MICROFOCUS |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-09-10 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 103.383, 103.383, 268.366 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.872 - 2.400 |
R-factor | 0.255448854661 |
Rwork | 0.253 |
R-free | 0.29541 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hd1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.049 |
Data reduction software | CrysalisPro (38.41) |
Data scaling software | CrysalisPro (38.41) |
Phasing software | PHASER (1.10) |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 21.872 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.177 | 0.716 |
Rmeas | 0.187 | 0.779 |
Rpim | 0.058 | 0.304 |
Number of reflections | 57569 | 5767 |
<I/σ(I)> | 18 | 1.8 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 8.6 | 6.3 |
CC(1/2) | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1M HEPES (pH 7.5), 2.5M Na formate, 5% xylitol |