3KCK

A Novel Chemotype of Kinase Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	95.156, 100.803, 67.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.244
Rwork	0.225
R-free	0.29600
Structure solution method	FOURIER SYNTHESIS
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.3D)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.410	40.410	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.091	0.052	0.363
Total number of observations		8309	7945
Number of reflections	16675
<I/σ(I)>	7.9	19.6	2.6
Completeness [%]	98.9	95.8	99.9
Redundancy	4.81	4.8	4.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	2.1 - 1.5 D-L malic acid, pH 7, vapor diffusion, temperature 298K