4X0M

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	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	41.990, 76.880, 89.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.690 - 1.680
R-factor	0.2098
Rwork	0.184
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vjy
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.700		1.780
High resolution limit [Å]	1.680	5.000	1.680
Rmerge	0.185	0.061	0.429
Rmeas	0.218	0.073	0.514
Total number of observations	102541
Number of reflections	32312	1337	4546
<I/σ(I)>	9.22	17.5	4.2
Completeness [%]	95.3	94	84.5
Redundancy	3.2

Crystallization Conditions

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