3MW1
p38 kinase Crystal structure in complex with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.260, 87.230, 122.810 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.930 - 2.800 |
R-factor | 0.25902 |
Rwork | 0.255 |
R-free | 0.33907 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hrb |
RMSD bond length | 0.010 |
RMSD bond angle | 1.199 |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.110 | 0.377 |
Number of reflections | 11267 | |
Completeness [%] | 90.1 | 98.4 |
Redundancy | 2.92 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 22% PEG 3350, 0.2M NaCl, 0.1 M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |