4X2N

Selection of fragments for kinase inhibitor design: decoration is key

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-03
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.810, 77.890, 90.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.410 - 1.800
R-factor	0.1629
Rwork	0.161
R-free	0.20120
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	37.940
High resolution limit [Å]	1.630
Number of reflections	30203
<I/σ(I)>	13.3
Completeness [%]	70.0
Redundancy	2

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