6M95

Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1

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	2007-09-01
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.523, 70.124, 74.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 1.800
R-factor	0.1743
Rwork	0.172
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.465
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.010	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.068	0.472
Rpim	0.036	0.267
Number of reflections	33573	3218
<I/σ(I)>	15.58	2.61
Completeness [%]	98.8	96.03
Redundancy	4.5	3.8
CC(1/2)	0.998	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277.15	16.% PEG 3350, 0.06M MES, 0.04M MES_Na