7UKR

Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	77.719, 148.220, 52.418
Unit cell angles	90.00, 108.27, 90.00

Refinement procedure

Resolution	49.780 - 2.500
R-factor	0.2366
Rwork	0.234
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ovi
RMSD bond length	0.002
RMSD bond angle	0.428
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	35219	1179
<I/σ(I)>	7.2
Completeness [%]	91.4
Redundancy	3
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	10% PEG 8000, 10% Ethanol, 100 mM Tris pH 8 at 8 C