5WJJ
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) | 0.9700 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.813, 69.974, 73.878 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.600 |
R-factor | 0.20221 |
Rwork | 0.200 |
R-free | 0.23712 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.322 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.700 | 50.000 | 1.640 |
High resolution limit [Å] | 1.600 | 3.950 | 1.600 |
Rmerge | 0.068 | 0.034 | 0.428 |
Number of reflections | 46461 | ||
<I/σ(I)> | 11.6 | ||
Completeness [%] | 95.5 | 99.4 | 60 |
Redundancy | 4.3 | 4.3 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 18.% PEG 3350, 0.06M MES, 0.04M MES_Na |