3BWJ
Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
| Synchrotron site | MPG/DESY, HAMBURG |
| Beamline | BW6 |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2006-12-10 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.05 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 71.188, 72.632, 77.221 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.926 - 2.300 |
| R-factor | 0.20145 |
| Rwork | 0.199 |
| R-free | 0.24930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.598 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.926 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 18346 | |
| <I/σ(I)> | 0 | 1.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 1.05 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 279 | Mes-Bis-Tris, LiCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 279K |
