6E99
Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-10-27 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.665, 80.632, 103.865 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.020 - 1.880 |
R-factor | 0.208 |
Rwork | 0.207 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.3) |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 63.690 | 1.980 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.033 | 0.338 |
Rmeas | 0.037 | 0.408 |
Rpim | 0.017 | 0.225 |
Number of reflections | 40178 | 4918 |
<I/σ(I)> | 29.2 | |
Completeness [%] | 96.7 | 82.9 |
Redundancy | 4.6 | 2.9 |
CC(1/2) | 1.000 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 277 | 5 to 27% methanol |