9FQS

EGFR Exon20 insertion mutant NPG bound with Compound 39

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-30
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.97628
Spacegroup name	C 2 2 21
Unit cell lengths	40.110, 106.510, 175.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.520 - 1.783
R-factor	0.1985
Rwork	0.197
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.520	34.519	2.008
High resolution limit [Å]	1.783	4.305	1.783
Rmerge	0.116	0.058	1.784
Rmeas	0.121	0.061	1.862
Rpim	0.033	0.017	0.530
Total number of observations		35402	33144
Number of reflections	27685	2769	2768
<I/σ(I)>	12.67	33.4	1.64
Completeness [%]	91.6	100	58.2
Completeness (spherical) [%]		100.0	25.6
Completeness (ellipsoidal) [%]		100.0	58.2
Redundancy	13.28	12.79	11.97
CC(1/2)	0.998	0.998	0.620
Anomalous completeness (spherical)		100.0	24.9
Anomalous completeness		100.0	57.0
Anomalous redundancy		7.2	6.3
CC(ano)		-0.435	0.015
|DANO|/σ(DANO)		0.5	0.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.2 M Ammonium Sulfate, 100 mM HEPES-NaOH pH 6.8, 20% v/v PEG 5000 MME