9OS6

Canertinib (CI-1033) in complex with wild-type EGFR

This is a non-PDB format compatible entry.

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	2025-03-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	I 2 3
Unit cell lengths	143.940, 143.940, 143.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.890 - 2.750
R-factor	0.2113
Rwork	0.209
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.725
Data reduction software	XDS (BUILT 20241002)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.763	2.794
High resolution limit [Å]	2.747	2.747
Rmerge	0.167	0.976
Rmeas	0.188	1.097
Rpim	0.086	0.496
Number of reflections	13064	656
<I/σ(I)>	5.9
Completeness [%]	99.7
Redundancy	4.7
CC(1/2)	0.990	0.388

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES, 1 M sodium citrate, 5 mM TCEP