3M2W
Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-01-24 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00014 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 102.982, 102.982, 165.433 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.260 - 2.410 |
R-factor | 0.18723 |
Rwork | 0.185 |
R-free | 0.22685 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 1.384 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.510 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.130 | 0.582 |
Number of reflections | 20549 | |
<I/σ(I)> | 18 | 4.5 |
Completeness [%] | 97.9 | 84.9 |
Redundancy | 11.7 | 11.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 298 | 0.1M BICINE, 1.3M SODIUM MALONATE, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |