5H0B

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-methylpentanoic acid

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	2013-12-17
Detector	RAYONIX MX225HE
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	43.177, 85.578, 130.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.725 - 1.651
R-factor	0.181
Rwork	0.180
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vs3
RMSD bond length	0.007
RMSD bond angle	1.028
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9_1690)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.075	0.048	0.477
Rmeas	0.081
Rpim	0.031
Total number of observations	395904
Number of reflections	57527
<I/σ(I)>	11.5
Completeness [%]	98.9	97	91.1
Redundancy	6.9	6.4	5

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