5M7M

Novel Imidazo[1,2-a]pyridine Derivatives with Potent Autotaxin/ENPP2 Inhibitor Activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98011
Spacegroup name	P 1 21 1
Unit cell lengths	77.450, 78.890, 78.570
Unit cell angles	90.00, 91.87, 90.00

Refinement procedure

Resolution	78.530 - 2.700
R-factor	0.23193
Rwork	0.229
R-free	0.28426
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.526
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.890	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.164	0.626
Number of reflections	26178
<I/σ(I)>	10.7	2.7
Completeness [%]	93.5	95.6
Redundancy	2.7	2.7
CC(1/2)	0.879	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG3350 25%, 0.2M thiocyanate, 0.1M ammonium iodide