6M9L

Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10

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	2009-01-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	68.674, 71.046, 74.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.380 - 2.450
R-factor	0.2162
Rwork	0.213
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.633
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]	49.380	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.160	0.517
Rpim	0.073	0.270
Number of reflections	13411	1135
<I/σ(I)>	13	2.76
Completeness [%]	96.8	83.83
Redundancy	5.6	4
CC(1/2)	0.989	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277.2	24.% PEG MME 5000, 0.1M MES_Na