5VI9
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2008-06-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.558, 72.855, 77.806 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.180 - 1.950 |
R-factor | 0.209 |
Rwork | 0.206 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.810 | 2.070 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.073 | 0.914 |
Rmeas | 0.079 | 0.986 |
Rpim | 0.029 | 0.367 |
Total number of observations | 201311 | |
Number of reflections | 28234 | 4313 |
<I/σ(I)> | 23.6 | |
Completeness [%] | 94.8 | 90.9 |
Redundancy | 7.1 | 7.1 |
CC(1/2) | 0.999 | 0.793 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.6 | 277 | 15% methanol |