5KMK

TrkA JM-kinase with 2-fluoro-{N}-[2-(4-fluorophenyl)-6-methyl-3-pyridyl]-4-(trifluoromethyl)benzamide

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	2012-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	52.307, 52.307, 224.886
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.300 - 2.240
R-factor	0.2265
Rwork	0.224
R-free	0.28050
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.080
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]	45.300	45.299	2.370
High resolution limit [Å]	2.245	7.100	2.240
Rmerge		0.029	0.461
Rmeas	0.050	0.032	0.510
Rpim	0.016	0.011	0.157
Total number of observations	170512	5172	25700
Number of reflections	17349
<I/σ(I)>	27.7	61.1	4.9
Completeness [%]	99.8	99.8	99.7
Redundancy	9.8	8.3	10.3

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