4EWQ
Human p38 alpha MAPK in complex with a pyridazine based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-08-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.257, 74.276, 76.815 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.760 - 2.100 |
R-factor | 0.18214 |
Rwork | 0.180 |
R-free | 0.22919 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hvc |
RMSD bond length | 0.012 |
RMSD bond angle | 1.439 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.064 | 0.570 |
Number of reflections | 22455 | |
<I/σ(I)> | 23.8 | 2.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.9 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 0.1M Ammonium Acetate, 0.1< BisTris (pH 5.5), 17% PEG 10,000, VAPOR DIFFUSION, SITTING DROP, temperature 295K |