4X3J

Selection of fragments for kinase inhibitor design: decoration is key

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2004-03-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	62.456, 62.456, 178.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.460 - 2.500
R-factor	0.2565
Rwork	0.255
R-free	0.29330
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	36.000
High resolution limit [Å]	2.500
Number of reflections	12936
<I/σ(I)>	12.2
Completeness [%]	99.2
Redundancy	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M Tris/HCl pH 7.0 0.05 M NaCl 0.03 M Lithiumsulfat