8VB5

Crystal structure of kinase domain of HER2 Exon 20 insertion mutant in complex with tucatinib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	298
Detector technology	PIXEL
Collection date	2022-10-09
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979145
Spacegroup name	P 21 21 21
Unit cell lengths	34.412, 81.699, 94.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.930 - 1.480
R-factor	0.1469
Rwork	0.145
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.297
Data reduction software	autoPROC (v1.0.5)
Data scaling software	Aimless (v0.7.7)
Phasing software	PHASER (v2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.930	1.518
High resolution limit [Å]	1.480	1.480
Rmerge	0.044
Rmeas	0.052
Rpim	0.028
Number of reflections	43125	3076
<I/σ(I)>	18.7
Completeness [%]	99.7
Redundancy	6.1
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Bicine pH 8.5, 11% w/v PEG 1500, 0.5mM Tucatinib