3S3I
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 |
Collection date | 2006-11-10 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.280, 84.960, 123.510 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.566 - 1.800 |
R-factor | 0.2328 |
Rwork | 0.229 |
R-free | 0.25760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ove |
RMSD bond length | 0.021 |
RMSD bond angle | 2.041 |
Data reduction software | CrystalClear |
Data scaling software | CrystalClear |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.566 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.102 | 0.610 |
Number of reflections | 41810 | |
Completeness [%] | 92.9 | 89.2 |
Redundancy | 4.34 | 3.42 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 22% PEG3350, 0.2 M sodium chloride, 0.1 M Bis-Tris, pH 6.5, 1 mM THP, VAPOR DIFFUSION, HANGING DROP, temperature 298K |