9BYJ

Crystal Structure of Hck in complex with the Src-family kinase inhibitor A-419259

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 21
Unit cell lengths	43.346, 85.025, 128.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 1.800
R-factor	0.2003
Rwork	0.199
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.601
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.513	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.148	2.898
Rmeas	0.160	3.135
Number of reflections	44990	4379
<I/σ(I)>	8.5	0.6
Completeness [%]	100.0	99.64
Redundancy	7.1	6.97
CC(1/2)	0.998	0.301

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10 mM Tris-HCl, pH 8.3, 75 mM NaCl, 5% glycerol, 2 mM TCEP, 0.1 M sodium thiocyanate, 10% w/v PEG 3350, 0.095 mM 7-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 0.5 mM N~2~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-N~4~-isopropylpyrimidine-2,4-diamine,1 % DMSO