3AG9
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
| Synchrotron site | MPG/DESY, HAMBURG |
| Beamline | BW6 |
| Detector technology | CCD |
| Collection date | 2007-12-12 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.05 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.680, 88.040, 115.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.770 - 2.000 |
| R-factor | 0.204 |
| Rwork | 0.201 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1szm |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.177 |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.770 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.066 | 0.340 |
| Number of reflections | 51661 | |
| <I/σ(I)> | 4.4 | |
| Completeness [%] | 99.5 | 96.3 |
| Redundancy | 7.2 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | Mes-Bis-Tris, LiCl, MeOH, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
