4R3C
Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate
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 | 2013-10-24 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.850, 74.512, 77.808 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.930 - 2.060 |
| R-factor | 0.17761 |
| Rwork | 0.175 |
| R-free | 0.21669 |
| Structure solution method | PDB entry 4F9W |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.397 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.062 | 0.599 |
| Number of reflections | 24314 | |
| <I/σ(I)> | 23.17 | 2.37 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 0.075M Ammonium Acetate, 0.1M BisTris (pH 5.5), 16% PEG 10000, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
