4PMT

The structure of TrkA kinase bound to the inhibitor N~4~-(4-morpholin-4-ylphenyl)-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-17
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 64
Unit cell lengths	75.700, 75.700, 112.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.490 - 2.100
R-factor	0.1859
Rwork	0.185
R-free	0.20870
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS (0.1.27)
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.670	56.670	2.350
High resolution limit [Å]	2.100	4.700	2.100
Rmerge	0.066	0.028	0.453
Rpim	0.030	0.013	0.206
Total number of observations	121896	10774	34577
Number of reflections	21349
<I/σ(I)>	17.8	45.4	4
Completeness [%]	99.9	99.8	99.8
Redundancy	5.7	5.6	5.7
CC(1/2)	0.999	0.999	0.908

Crystallization Conditions

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