5H0H

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)-N,N,4-trimethylpentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	43.113, 85.623, 129.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.812 - 1.720
R-factor	0.1865
Rwork	0.185
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vs3
RMSD bond length	0.007
RMSD bond angle	0.996
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	1.750
High resolution limit [Å]	1.720	4.670	1.720
Rmerge	0.068	0.032	0.558
Rmeas	0.073	0.035	0.607
Rpim	0.027	0.013	0.234
Total number of observations	375872
Number of reflections	51602
<I/σ(I)>	9.3
Completeness [%]	99.9	99.6	99
Redundancy	7.3	6.8	6.5
CC(1/2)		0.999	0.861

Crystallization Conditions

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