7XHQ

Small-molecule Allosteric Regulation Mechanism of SHP2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	55.690, 91.390, 212.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.610 - 2.200
R-factor	0.2401
Rwork	0.239
R-free	0.27460
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]	39.510	2.260
High resolution limit [Å]	2.200	2.200
Number of reflections	56019	4519
<I/σ(I)>	4.6
Completeness [%]	99.6
Redundancy	5.1
CC(1/2)	0.993	0.728

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