9FQP

EGFR Exon20 insertion mutant NPG bound with Compound 23

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.965459
Spacegroup name	C 2 2 21
Unit cell lengths	40.763, 107.213, 175.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.940 - 2.495
R-factor	0.2443
Rwork	0.243
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.937	33.937	2.606
High resolution limit [Å]	2.495	5.496	2.495
Rmerge	0.072	0.058	0.833
Rmeas	0.088	0.071	1.034
Rpim	0.049	0.040	0.600
Total number of observations	39852	3856	4262
Number of reflections	12861	1286	1286
<I/σ(I)>	8.47	15.47	1.49
Completeness [%]	92.9	92	77.4
Completeness (spherical) [%]	92.9	92.0	77.3
Completeness (ellipsoidal) [%]	92.9	92.0	77.4
Redundancy	3.1	3	3.31
CC(1/2)	0.979	0.967	0.568
Anomalous completeness (spherical)	84.7	89.0	73.8
Anomalous completeness	84.7	89.0	73.9
Anomalous redundancy	1.8	1.8	1.8
CC(ano)	-0.266	-0.309	0.087
|DANO|/σ(DANO)	0.7	0.7	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.320 Å	1.000, 1.000, 1.000
2.502 Å	0.000, 0.000, 0.000
2.460 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	0.3 M Sodium Chloride, 50 mM TRIS-HCl pH 7.9, 9% v/v PEG 400