6ANL
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-05-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.954, 69.703, 74.294 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.000 |
R-factor | 0.2087 |
Rwork | 0.206 |
R-free | 0.26340 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.356 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.050 |
High resolution limit [Å] | 2.000 | 4.930 | 2.000 |
Rmerge | 0.064 | 0.045 | 0.257 |
Number of reflections | 25087 | 1810 | 1624 |
<I/σ(I)> | 14 | ||
Completeness [%] | 99.8 | 99.3 | 98.5 |
Redundancy | 4.3 | 4.1 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 15.% PEG 8000, 0.08M NP_HEPES, 0.02M NP_HEPES_Na |