9DF2

EGFR Exon20 insertion mutant ASV bound with (S)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	40.070, 106.900, 176.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.740 - 2.500
R-factor	0.19865
Rwork	0.196
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.161
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.296
Rmeas	0.066	0.325
Rpim	0.019	0.130
Total number of observations		6909
Number of reflections	13070	1187
<I/σ(I)>	26.2	5.1
Completeness [%]	96.3
Redundancy	11.3	5.8
CC(1/2)	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.8 microliters 5 mg/mL ASV protein mixed 1:1 with 100mM MES pH 6.4, 200 mM MgCl2, 14% w/v PEG 4000. 0.2 microliters of 1M sodium fluoride then added to drop