7RCT

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor RMC-4550

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]	93
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	45.790, 213.780, 55.850
Unit cell angles	90.00, 96.83, 90.00

Refinement procedure

Resolution	44.470 - 1.800
R-factor	0.1854
Rwork	0.184
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ehr
RMSD bond length	0.006
RMSD bond angle	0.779
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.470	1.865
High resolution limit [Å]	1.800	1.800
Number of reflections	96389	9595
<I/σ(I)>	10.87
Completeness [%]	98.3
Redundancy	3
CC(1/2)	0.999	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Sodium Chloride 0.1 M BIS-TRIS propane pH 8.5 11% PEG 1500