6YOU
Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (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 | 2018-12-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91840 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.895, 71.446, 97.445 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.800 - 1.730 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6f14 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.768 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.805 | 1.830 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Number of reflections | 37845 | 5976 |
| <I/σ(I)> | 14.92 | 2.74 |
| Completeness [%] | 98.1 | 97.6 |
| Redundancy | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 277 | 0,2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8 and 23 % methanol (v/v) 0.003 mL drop volume, 0.5 mL reservoir volume |
