3VS5

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-22
Detector	RAYONIX MX225HE
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	73.489, 94.826, 179.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.803 - 2.851
R-factor	0.2592
Rwork	0.255
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vrz
RMSD bond length	0.007
RMSD bond angle	1.096
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.851	2.900
Number of reflections	28831
Completeness [%]	98.1	97.1

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