8CIJ

CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97957
Spacegroup name	P 41 21 2
Unit cell lengths	75.976, 75.976, 131.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.840 - 2.821
R-factor	0.2388
Rwork	0.237
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.844	3.027
High resolution limit [Å]	2.821	2.821
Rpim	0.053	0.717
Number of reflections	8077	404
<I/σ(I)>	11.3
Completeness [%]	82.1
Redundancy	15.6
CC(1/2)	0.999	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10 % PEG 4000, 120 mM NaCl, 01. M HEPES, pH = 7.75