5KMN

TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-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	2012-10-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	52.150, 52.150, 228.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.300 - 2.140
R-factor	0.1951
Rwork	0.194
R-free	0.22230
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.010
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]	44.300	44.304	2.250
High resolution limit [Å]	2.136	6.750	2.140
Rmerge		0.103	0.515
Rmeas	0.155	0.115	0.569
Rpim	0.049	0.039	0.179
Total number of observations	201423	6387	29577
Number of reflections	20356
<I/σ(I)>	11.9	20.6	4.3
Completeness [%]	100.0	99.7	100
Redundancy	9.9	8.9	10

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