8EFJ
A structural study of selectivity mechanisms for JNK3 and p38 alpha with indazole scaffold probing compounds
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.180, 70.440, 77.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.880 - 2.310 |
R-factor | 0.1926 |
Rwork | 0.189 |
R-free | 0.22260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4loo |
RMSD bond length | 0.010 |
RMSD bond angle | 1.151 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.20rc3_4406) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.000 | 2.400 |
High resolution limit [Å] | 2.310 | 2.310 |
Rmerge | 0.039 | 0.072 |
Number of reflections | 16246 | 1568 |
<I/σ(I)> | 30.8 | |
Completeness [%] | 99.8 | |
Redundancy | 6.2 | |
CC(1/2) | 0.999 | 0.996 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 296 | PEG 4000, Na cacodylate, n-octyl-b-D-glucoside (b-OG) |