8X3M
Crystal structure of p38alpha with an allosteric inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.366, 85.500, 125.669 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.750 - 1.850 |
| R-factor | 0.1833 |
| Rwork | 0.181 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.042 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.750 | 1.960 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.067 | 0.067 |
| Number of reflections | 39303 | 39303 |
| <I/σ(I)> | 11.99 | |
| Completeness [%] | 91.6 | 91.6 |
| Redundancy | 5 | 5 |
| CC(1/2) | 0.997 | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M Ammonium acetate, 0.1M HEPES pH7.5, 15% w/v PEG 3350 |
