4X2K

Selection of fragments for kinase inhibitor design: decoration is key

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-12-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	42.310, 77.510, 90.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.540 - 1.690
R-factor	0.1668
Rwork	0.153
R-free	0.18420
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.540
High resolution limit [Å]	1.680
Number of reflections	32921
<I/σ(I)>	19
Completeness [%]	98.2
Redundancy	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M Tris-HCl, 240 mM Li2SO4, 24% PEG 4000, pH 7.5