8CDW

CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99980
Spacegroup name	P 1 21 1
Unit cell lengths	44.482, 76.676, 90.249
Unit cell angles	90.00, 96.48, 90.00

Refinement procedure

Resolution	58.270 - 1.941
Rwork	0.229
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.270	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.096
Rpim	0.053	0.368
Number of reflections	35094	1755
<I/σ(I)>	7.5	1.9
Completeness [%]	78.7
Redundancy	4.2
CC(1/2)	0.992	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	4.0 % (w/v) PEG5000 MME, 0.05 M HEPES, pH=6.50, 0.032 M Na3-Citrate, pH=7.0