8G63

Ralimetinib (LY2228820) in complex with wild type EGFR

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	2022-12-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	I 2 3
Unit cell lengths	143.850, 143.850, 143.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.490 - 2.500
R-factor	0.2102
Rwork	0.208
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.490	45.490	2.650
High resolution limit [Å]	2.500	7.410	2.500
Rmerge	0.086	0.025	1.299
Rmeas	0.095	0.028	1.446
Number of reflections	32234	711	2729
<I/σ(I)>	12.59
Completeness [%]	99.2
Redundancy	5.2
CC(1/2)	0.999	0.999	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.4 M Sodium Citrate, 0.1 M MES