8TJL

EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor

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	2022-09-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 3
Unit cell lengths	145.629, 145.629, 145.629
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.450 - 2.700
R-factor	0.1977
Rwork	0.196
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.622
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.810	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.111	0.940
Rmeas	0.124	1.042
Rpim	0.054	0.445
Total number of observations	73578	3878
Number of reflections	14292	729
<I/σ(I)>	13.4	1.4
Completeness [%]	99.9
Redundancy	5.1	5.3
CC(1/2)	0.996	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES pH 6.5, 0.8 M sodium citrate