6HWT
Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31)
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 | 2017-09-08 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.977928 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.510, 69.810, 74.570 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.257 - 1.700 |
R-factor | 0.2037 |
Rwork | 0.202 |
R-free | 0.23450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5n63 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.965 |
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] | 49.300 | 1.800 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.065 | 0.803 |
Rmeas | 0.069 | 0.858 |
Number of reflections | 39982 | 6261 |
<I/σ(I)> | 17 | |
Completeness [%] | 98.5 | 100 |
Redundancy | 8.4 | 8.6 |
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 |