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