9NC2

Structure of HPK1 with compound C3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	91
Detector technology	CCD
Collection date	2014-03-12
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	52.006, 57.963, 61.562
Unit cell angles	70.36, 66.43, 68.57

Refinement procedure

Resolution	27.500 - 1.500
R-factor	0.1593
Rwork	0.158
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.470	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.036	0.246
Rmeas	0.048	0.331
Rpim	0.032	0.221
Total number of observations		28924
Number of reflections	91469	13049
<I/σ(I)>	11.7	3.2
Completeness [%]	93.9
Redundancy	2.2	2.2
CC(1/2)	0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	as described