7AXW
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.113, 107.584, 58.076 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.480 - 1.690 |
| R-factor | 0.1832 |
| Rwork | 0.181 |
| R-free | 0.21930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q8w |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.981 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.480 | 1.790 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Number of reflections | 48217 | 6544 |
| <I/σ(I)> | 19.3 | 2.61 |
| Completeness [%] | 92.6 | 78.9 |
| Redundancy | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | 30mM MBT, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega8, 0.07mM PKI, 10mM of 1-aminoisoquinoline (solved in DMSO, 100mM) and 20% (v/v) MeOH |
