8T6G

Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	101
Detector technology	PIXEL
Collection date	2018-07-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97938
Spacegroup name	P 1 21 1
Unit cell lengths	46.460, 214.270, 56.070
Unit cell angles	90.00, 97.10, 90.00

Refinement procedure

Resolution	37.870 - 1.840
R-factor	0.2124
Rwork	0.211
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.581
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.590	1.906
High resolution limit [Å]	1.840	1.840
Rmerge	0.119	0.929
Number of reflections	91741	9131
<I/σ(I)>	13.1	2.1
Completeness [%]	97.8
Redundancy	6.8
CC(1/2)	0.998	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	19% PEG 3350,100 mM Tris-HCl (pH 8.5), 300 mM Ammonium Sulfate