6YQJ
Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked)
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 | 2013-12-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.272, 72.662, 109.372 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.330 - 1.580 |
R-factor | 0.16 |
Rwork | 0.158 |
R-free | 0.20050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1q8w |
RMSD bond length | 0.008 |
RMSD bond angle | 0.964 |
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] | 45.459 | 1.670 |
High resolution limit [Å] | 1.576 | 1.580 |
Number of reflections | 62707 | 8401 |
<I/σ(I)> | 15.67 | 2.39 |
Completeness [%] | 96.6 | |
Redundancy | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | 0.24mM PKA, 30mM MBT (MES/Bis-Tris Buffer pH 6.2-6.9), 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega 8, 0.7mM PKI, 16%(v/v) methanol; soaking in buffer described with 0.12mM ligand solved in DMSO and 30%(v/v) MPD |