4PMP

The structure of TrkA kinase bound to the inhibitor 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-09
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 64
Unit cell lengths	75.543, 75.543, 112.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.860 - 1.800
R-factor	0.1662
Rwork	0.165
R-free	0.18510
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.420	65.420	1.970
High resolution limit [Å]	1.800	4.410	1.800
Rmerge	0.062	0.036	0.293
Rpim	0.029	0.016	0.161
Total number of observations	174135	12900	28231
Number of reflections	32854
<I/σ(I)>	18.5	42.8	4.4
Completeness [%]	97.7	98.2	91.6
Redundancy	5.3	5.6	3.9
CC(1/2)	0.999	0.998	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M Bis-Tris, 2.3M AmmoniumAcetate