7PCD

HER2 IN COMPLEX WITH A COVALENT INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	34.009, 94.471, 80.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.190 - 1.770
R-factor	0.2101
Rwork	0.207
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rcd
RMSD bond length	0.012
RMSD bond angle	1.438
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.190	2.020
High resolution limit [Å]	1.770	1.770
Rmerge	0.064	0.438
Rmeas	0.071	0.038
Number of reflections	24847	90
<I/σ(I)>	10.65	3.19
Completeness [%]	95.4	97.6
Redundancy	5.1	5.1
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.75	293	18% PEG3350, 50mM ammonium tartrate, 150mM sodium tartrate and 100mM BIS-TRIS