8U8X

crystal structure of the receptor tyrosine kinase Human HER2 (ERBB2) YVMA mutant kinase domain in complex with inhibitor compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.00
Spacegroup name	P 31
Unit cell lengths	59.420, 59.420, 82.484
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.710 - 1.690
R-factor	0.1661
Rwork	0.165
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.376
Data reduction software	DENZO
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.710	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.091	0.780
Rmeas	0.101	0.741
Rpim	0.033	0.255
Number of reflections	36435	3615
<I/σ(I)>	15.38	8.3
Completeness [%]	100.0
Redundancy	9.4
CC(1/2)	0.998	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	8% PEG 3350, 0.1M Tris pH8.5, 0.5M NaCl