8XJJ

Co-crystal structure of SOS-1 and a potent, selective and orally bioavailable SOS1 inhibitor RGT-018

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	40.760, 83.850, 179.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.800 - 2.100
R-factor	0.22202
Rwork	0.220
R-free	0.26389
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ove
RMSD bond length	0.008
RMSD bond angle	1.558
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.800	2.175
High resolution limit [Å]	2.100	2.100
Number of reflections	36854	3624
<I/σ(I)>	26.38
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.1 M imidazole 8.0, 6% PEG 8000