4WHZ
Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-07-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.987 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 53.920, 70.930, 107.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.240 - 1.790 |
R-factor | 0.1949 |
Rwork | 0.193 |
R-free | 0.22660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 59.240 |
High resolution limit [Å] | 1.790 |
Number of reflections | 39652 |
<I/σ(I)> | 17.1 |
Completeness [%] | 99.5 |
Redundancy | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.2 M ammonium tartrate pH 7.0, 20 % PEG 3350 |