9NTP

EGFR kinase domain (T790MV948R) in complex with a strain-release covalent inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	93
Detector technology	PIXEL
Collection date	2024-06-13
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97849
Spacegroup name	P 1 2 1
Unit cell lengths	76.820, 35.210, 77.670
Unit cell angles	90.00, 112.67, 90.00

Refinement procedure

Resolution	42.820 - 1.550
R-factor	0.1811
Rwork	0.180
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.041
Data reduction software	XDS (BUILT=20230630)
Data scaling software	XSCALE (BUILT=20230630)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.820	42.820	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.045	0.044	0.564
Rmeas	0.052	0.049	0.684
Number of reflections	55646	663	3858
<I/σ(I)>	14.02		1.88
Completeness [%]	98.6		93.1
Redundancy	3.4		2.8
CC(1/2)	0.998	0.997	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.2 M calcium acetate hydrate, 0.1 M sodium cacodylate trihydrate, pH 6.5, 18 % w/v polyethylene glycol 8,000