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 |
