7UKS

Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15)

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	2021-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	40.792, 89.102, 172.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.940 - 2.290
R-factor	0.2438
Rwork	0.242
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ovi
RMSD bond length	0.001
RMSD bond angle	0.405
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.940	2.370
High resolution limit [Å]	2.290	2.290
Rpim	0.040	2.600
Number of reflections	28762	2766
<I/σ(I)>	13.8
Completeness [%]	98.8
Redundancy	4.4
CC(1/2)	0.990	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	281	5-15% PEG 8000, 5-15% Ethanol, 100 mM Tris pH 8