9NM0

AZ5104 (metabolite of AZD9291) in complex with WT EGFR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	I 2 3
Unit cell lengths	145.903, 145.903, 145.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.580 - 2.590
R-factor	0.209
Rwork	0.207
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.006
Data reduction software	XDS (BUILT 20241002)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.951	72.951	2.636
High resolution limit [Å]	2.590	7.032	2.591
Rmerge	0.266
Rmeas	0.285
Number of reflections	15446	870	812
<I/σ(I)>	4.9
Completeness [%]	95.4
Redundancy	7.9
CC(1/2)	0.988	0.997	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES, 1.0 M sodium citrate, 0.5 mM TCEP