5TD2

Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate

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	2010-05-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9764848
Spacegroup name	P 1 21 1
Unit cell lengths	51.157, 91.942, 69.655
Unit cell angles	90.00, 99.51, 90.00

Refinement procedure

Resolution	30.000 - 2.680
R-factor	0.2507
Rwork	0.248
R-free	0.29990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.174
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.730
High resolution limit [Å]	2.680	7.270	2.680
Rmerge	0.103	0.058	0.439
Total number of observations	48133
Number of reflections	16671
<I/σ(I)>	9.5
Completeness [%]	92.8	95.3	62.4
Redundancy	2.9	2.9	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	29% PEG 400 0.2M MgCl2 0.1M Tris pH 8.5