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 |