4PMS

The structure of TrkA kinase bound to the inhibitor 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

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	75.780, 75.780, 112.190
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.630 - 2.800
R-factor	0.1675
Rwork	0.164
R-free	0.23970
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS (0.2.8)
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.630	65.630	2.950
High resolution limit [Å]	2.800	8.860	2.800
Rmerge	0.129	0.070	0.452
Rpim	0.060	0.036	0.208
Total number of observations	51423	1589	7515
Number of reflections	9042
<I/σ(I)>	13	24.8	5.1
Completeness [%]	100.0	99.8	100
Redundancy	5.7	5.2	5.7
CC(1/2)	0.976	0.903	0.918

Crystallization Conditions

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