2P3G
Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-07-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | F 41 3 2 |
| Unit cell lengths | 253.941, 253.941, 253.941 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 3.800 |
| R-factor | 0.303 |
| Rwork | 0.300 |
| R-free | 0.37400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | Structure of MAPKAP Kinase-2/AMP-PNP complex solved using ERK-2 as a starting model for molecular replacement |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.443 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 3.830 |
| High resolution limit [Å] | 3.700 | 3.700 |
| Rmerge | 0.051 | 0.407 |
| Number of reflections | 7853 | |
| <I/σ(I)> | 11.6 | 3.8 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 7.4 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | Protein solution (5 mg/ml) euqilibrated against 1.6 - 2.0 M sodium malonate at pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
