5KML

TrkA JM-kinase with 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]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	PIXEL
Collection date	2012-08-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	51.920, 51.920, 230.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.890 - 2.010
R-factor	0.2038
Rwork	0.202
R-free	0.23180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	BUSTER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.890	46.192	2.120
High resolution limit [Å]	2.010	6.370	2.010
Rmerge		0.026	0.480
Number of reflections	24237
<I/σ(I)>	26.8	20.2	1.6
Completeness [%]	100.0	99.8	100
Redundancy	9.8	8.8	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	50mM MES pH 6.5, 150 mM NaCl, 5mM TCEP, 0.1% beta-OctylGlucoside