5H0E

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.91
Spacegroup name	P 21 21 21
Unit cell lengths	43.056, 85.351, 129.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.301 - 2.100
R-factor	0.1878
Rwork	0.185
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vs3
RMSD bond length	0.008
RMSD bond angle	1.034
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.134	0.080	0.879
Rmeas	0.146	0.090	0.948
Rpim	0.056	0.039	0.351
Total number of observations	200282
Number of reflections	28668
<I/σ(I)>	7
Completeness [%]	99.8	97.7	100
Redundancy	7	5.4	7.2
CC(1/2)		0.992	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.22-0.25M ammonium formate, 12-22% PEG 3350