8F1H

EGFR kinase in complex with TAS6417 (CLN-081)

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	146.317, 146.317, 146.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.270 - 2.800
R-factor	0.1859
Rwork	0.184
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gs2
RMSD bond length	0.005
RMSD bond angle	0.655
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]	46.270	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.130	0.803
Rmeas	0.145	0.891
Rpim	0.063	0.381
Total number of observations	66621	3456
Number of reflections	12960	649
<I/σ(I)>	10.2	1.3
Completeness [%]	99.6
Redundancy	5.1	5.3
CC(1/2)	0.994	0.687

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