7KSI
Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-09-21 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.133, 71.086, 107.398 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.700 - 1.726 |
R-factor | 0.2212 |
Rwork | 0.220 |
R-free | 0.25520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jnk |
RMSD bond length | 0.009 |
RMSD bond angle | 0.920 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (19-MAR-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.700 | 1.808 |
High resolution limit [Å] | 1.726 | 1.726 |
Number of reflections | 26687 | 1335 |
<I/σ(I)> | 16.3 | |
Completeness [%] | 86.9 | |
Redundancy | 4.5 | |
CC(1/2) | 0.999 | 0.613 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 0.2 M ammonium tartrate pH 7.0, 20 % PEG 3350 |