5KMM

TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)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	2012-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	52.060, 52.060, 226.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.220 - 2.120
R-factor	0.2161
Rwork	0.214
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pmm
RMSD bond length	0.010
RMSD bond angle	1.070
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]	44.220	45.206	2.230
High resolution limit [Å]	2.117	6.690	2.120
Rmerge		0.021	0.513
Rmeas	0.048	0.024	0.584
Rpim	0.015	0.008	0.202
Total number of observations	197090	6321	24532
Number of reflections	20606
<I/σ(I)>	30.2	83.6	4.1
Completeness [%]	100.0	99.7	100
Redundancy	9.6	8.7	8.3

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