4X2F

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	42.250, 77.530, 89.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.820 - 1.490
R-factor	0.1646
Rwork	0.163
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XDS
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	17.200
High resolution limit [Å]	1.490
Number of reflections	48030
<I/σ(I)>	19.8
Completeness [%]	98.5
Redundancy	7

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