8F1X

EGFR kinase in complex with mobocertinib (TAK-788)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 3
Unit cell lengths	145.431, 145.431, 145.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.420 - 2.300
R-factor	0.2048
Rwork	0.204
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gs2
RMSD bond length	0.002
RMSD bond angle	0.493
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.420	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.074	0.777
Rmeas	0.082	0.865
Rpim	0.035	0.373
Total number of observations	117782	5954
Number of reflections	22536	1146
<I/σ(I)>	12.8	1.1
Completeness [%]	98.6
Redundancy	5.2	5.2
CC(1/2)	0.998	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES pH=6.5, 1.1 M Sodium Citrate