6NFY

Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	180
Detector technology	PIXEL
Collection date	2015-10-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0000
Spacegroup name	H 3 2
Unit cell lengths	165.908, 165.908, 163.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.780 - 2.170
R-factor	0.194
Rwork	0.192
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.950	107.950	2.280
High resolution limit [Å]	2.160	6.840	2.160
Rmerge	0.097	0.045	0.972
Rmeas	0.103	0.048	1.024
Rpim	0.033	0.016	0.320
Number of reflections	46182	1554	6683
<I/σ(I)>	14.7
Completeness [%]	100.0	99.9	100
Redundancy	9.8	8.9	10.2
CC(1/2)	0.999	0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294.15	300 nl protein (16 mg/ml) plus 300 nl reservoir solution (4.19 M NaCl, 0.1 M HEPES, pH 6.5) and incubated at 25 C