4F9W
Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule 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 | 2012-02-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.671, 74.311, 77.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.800 - 2.000 |
| R-factor | 0.17334 |
| Rwork | 0.171 |
| R-free | 0.21598 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hvc |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.504 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.075 | 0.678 |
| Number of reflections | 26189 | |
| <I/σ(I)> | 2.52 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.1 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 0.1M Ammonium Acetate, 0.1 M BIS-TRIS pH 5.5, 17% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
