5KMJ

TrkA JM-kinase with {N}-(2-pyridylmethyl)-2-[2-(2-thienyl)indol-1-yl]acetamide

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	52.271, 52.271, 225.525
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.550 - 2.040
R-factor	0.1956
Rwork	0.194
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pmm
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]	22.550	45.105	2.160
High resolution limit [Å]	2.045	6.470	2.040
Rmerge		0.044	0.484
Rmeas	0.082	0.048	0.537
Rpim	0.026	0.016	0.169
Total number of observations	227022	6962	32704
Number of reflections	22948
<I/σ(I)>	18.7	39.9	4.8
Completeness [%]	100.0	99.6	100
Redundancy	9.9	8.7	9.9

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