3MPA
Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4A |
Synchrotron site | NSLS |
Beamline | X4A |
Temperature [K] | 93 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.471, 74.144, 77.184 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.340 - 2.100 |
R-factor | 0.23502 |
Rwork | 0.230 |
R-free | 0.28933 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zyj |
RMSD bond length | 0.013 |
RMSD bond angle | 1.467 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.042 | 0.266 |
Number of reflections | 22530 | |
<I/σ(I)> | 31 | 2.9 |
Completeness [%] | 95.0 | 79.6 |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 10-20% PEG 4000, 0.1 M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |