5VHB
Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor
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 | 2015-12-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.304, 75.981, 80.131 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.570 - 1.610 |
| R-factor | 0.178 |
| Rwork | 0.177 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.12) |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.980 | 1.700 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.045 | 0.451 |
| Rmeas | 0.543 | |
| Rpim | 0.296 | |
| Number of reflections | 57161 | 7394 |
| <I/σ(I)> | 22 | |
| Completeness [%] | 98.0 | 87.9 |
| Redundancy | 5.6 | 2.9 |
| CC(1/2) | 0.999 | 0.792 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.6 | 277 | 15% methanol |
