5XVF
Crystal Structure of PAK4 in complex with inhibitor CZH062
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 | 2016-01-09 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.2818 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 65.404, 65.404, 180.863 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.193 - 2.655 |
R-factor | 0.1965 |
Rwork | 0.194 |
R-free | 0.25140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j0i |
RMSD bond length | 0.009 |
RMSD bond angle | 1.044 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX (dev_2689) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.700 |
High resolution limit [Å] | 2.650 | 7.190 | 2.650 |
Rmerge | 0.088 | 0.032 | 1.075 |
Rmeas | 0.092 | 0.034 | 1.128 |
Rpim | 0.028 | 0.011 | 0.336 |
Total number of observations | 132467 | ||
Number of reflections | 12074 | 702 | 590 |
<I/σ(I)> | 10.6 | ||
Completeness [%] | 99.9 | 98.5 | 100 |
Redundancy | 11 | 10.3 | 11 |
CC(1/2) | 0.999 | 0.872 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 291 | 0.1 M HEPES pH 7.5, 25% PEG3350. |