8T6D

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	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	101
Detector technology	PIXEL
Collection date	2018-08-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.11584
Spacegroup name	P 1 21 1
Unit cell lengths	47.020, 214.218, 56.044
Unit cell angles	90.00, 97.17, 90.00

Refinement procedure

Resolution	49.350 - 2.400
R-factor	0.2416
Rwork	0.239
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.378
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.350	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.140	0.850
Number of reflections	42137	4264
<I/σ(I)>	8.9
Completeness [%]	98.4	100
Redundancy	6.7
CC(1/2)	0.995	0.726

Crystallization Conditions

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