3VS7

Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-29
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	72.800, 96.020, 182.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.509 - 3.001
R-factor	0.2363
Rwork	0.233
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vry
RMSD bond length	0.003
RMSD bond angle	0.755
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	3.120
High resolution limit [Å]	2.950	2.950
Number of reflections	27587
<I/σ(I)>		3.8
Completeness [%]	99.7	99.1
Redundancy		7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M Tris, 0.1M calcium acetate, 20% glycerol, 21% PEG6000, pH 8, VAPOR DIFFUSION, SITTING DROP, temperature 277K