8GWW

Small-molecule Allosteric Regulation Mechanism of SHP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	56.499, 91.170, 213.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.810 - 3.000
R-factor	0.2439
Rwork	0.240
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wu8
Data reduction software	AUTOMAR
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.170	3.180
High resolution limit [Å]	3.000	3.000
Number of reflections	22835	3589
<I/σ(I)>	5.6
Completeness [%]	99.6
Redundancy	6.2
CC(1/2)	0.977	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M Tris-HCl, pH 8.5, 13%-18% PEG 4000