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 |