5IZJ
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411
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 | CCD |
| Collection date | 2011-08-06 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.940, 84.990, 77.010 |
| Unit cell angles | 90.00, 90.09, 90.00 |
Refinement procedure
| Resolution | 42.600 - 1.850 |
| R-factor | 0.1985 |
| Rwork | 0.197 |
| R-free | 0.22585 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.245 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.092 | 0.903 |
| Number of reflections | 65758 | |
| <I/σ(I)> | 13.67 | |
| Completeness [%] | 93.5 | |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 277.15 | 0.4M lithium sulfate, 0.1M phosphate citrate pH 4.5, 17%-19% PEG 1.5K |
