3VS2

Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	95
Detector technology	CCD
Collection date	2011-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	48.510, 73.090, 180.960
Unit cell angles	90.00, 96.26, 90.00

Refinement procedure

Resolution	40.691 - 2.609
R-factor	0.2284
Rwork	0.226
R-free	0.27850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vry
RMSD bond length	0.007
RMSD bond angle	1.755
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.760
High resolution limit [Å]	2.609	2.610
Number of reflections	38046
Completeness [%]	98.5	94.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	288	0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K