9N7R

Crystal structure of HPK1 bound to N-(3,5-difluoro-4-{[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy}phenyl)-N'-[3-(morpholin-4-yl)propyl]urea (compound C6)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2019-03-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 1 21 1
Unit cell lengths	48.190, 76.690, 85.870
Unit cell angles	90.00, 95.82, 90.00

Refinement procedure

Resolution	47.940 - 2.130
R-factor	0.1807
Rwork	0.178
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.774
Data reduction software	XDS
Data scaling software	Aimless (0.7.4 (CCP4 7.0.71))
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.088	0.811
Rmeas	0.095	0.878
Rpim	0.037	0.332
Total number of observations	233514	19926
Number of reflections	34882	2879
<I/σ(I)>	14.1	2.7
Completeness [%]	99.9
Redundancy	6.7	6.9
CC(1/2)	0.999	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	12% PEG8000