5XVA
Crystal Structure of PAK4 in complex with inhibitor CZH216
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.2818 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.649, 64.699, 100.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.563 - 1.847 |
R-factor | 0.1699 |
Rwork | 0.168 |
R-free | 0.20920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j0i |
RMSD bond length | 0.006 |
RMSD bond angle | 0.916 |
Refinement software | PHENIX (dev_2689) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.880 |
High resolution limit [Å] | 1.840 | 1.850 |
Rmerge | 0.095 | 0.875 |
Rmeas | 0.106 | 0.973 |
Rpim | 0.046 | 0.418 |
Number of reflections | 24399 | |
<I/σ(I)> | 9 | |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5.3 | 5.4 |
CC(1/2) | 0.648 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 291 | 0.1 M Imidazole pH 6.5, 1.0 M sodium acetate trihydrate |