5H0G

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,4-dimethylpentanamide

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	43.072, 85.338, 129.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.669 - 1.800
R-factor	0.1829
Rwork	0.181
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vs3
RMSD bond length	0.007
RMSD bond angle	0.995
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.081	0.031	0.762
Rmeas	0.087	0.034	0.823
Rpim	0.032	0.013	0.308
Total number of observations	331473
Number of reflections	44991
<I/σ(I)>	6.8
Completeness [%]	99.2	99.8	100
Redundancy	7.4	6.8	6.9
CC(1/2)		0.999	0.826

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