3AGL
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Detector technology | CCD |
| Collection date | 2010-02-26 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.23985 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.180, 105.170, 106.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.320 - 2.100 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cdk |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.258 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.320 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.096 | 0.413 |
| Number of reflections | 48701 | |
| <I/σ(I)> | 4 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.9 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | 80 mM Mes-BisTris, 75 mM LiCl, 1.5 mM octanoyl-N-methylglucamide; mixed 2:1 with and equilibrated against 40%(v/v) MPD, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
