8SC7

Structure of EGFR in complex with MTX-531

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	2022-10-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	I 2 3
Unit cell lengths	145.517, 145.517, 145.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.299 - 1.984
Rwork	0.186
R-free	0.21560
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.315
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	REFMAC (5.8.0352)
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.299	34.299	2.080
High resolution limit [Å]	1.984	4.376	1.984
Rmerge	0.087	0.039	3.326
Rmeas	0.089	0.040	3.368
Rpim	0.014	0.006	0.534
Total number of observations	1364986	121027	135367
Number of reflections	34279	3416	3420
<I/σ(I)>	29.54	94.16	1.45
Completeness [%]	96.6	100	74.1
Completeness (spherical) [%]	96.6	100.0	74.1
Completeness (ellipsoidal) [%]	96.6	100.0	74.1
Redundancy	39.82	35.43	39.58
CC(1/2)	1.000	0.999	0.588
Anomalous completeness (spherical)	96.6	100.0	74.5
Anomalous completeness	96.6	100.0	74.5
Anomalous redundancy	20.5	19.0	20.1
CC(ano)	-0.372	-0.396	-0.010
|DANO|/σ(DANO)	0.7	0.8	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.984 Å	1.000, 1.000, 1.000
1.984 Å	0.000, 0.000, 0.000
1.984 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, HANGING DROP	7.5	285	1.05 M Sodium Succinate pH 7.0, 0.1 M HEPES-NaOH pH 6.7