6HWV
Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.010, 69.980, 74.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.355 - 1.700 |
| R-factor | 0.1805 |
| Rwork | 0.180 |
| R-free | 0.19690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n63 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.956 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.100 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.078 | 0.808 |
| Rmeas | 0.081 | 0.840 |
| Number of reflections | 40470 | 6261 |
| <I/σ(I)> | 20.6 | 3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.1 | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES pH 5.6-6.2, 20-30 % PEG4000, 40mM BOG |
