7VXG

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TK-453

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	45.403, 55.596, 218.839
Unit cell angles	88.66, 102.01, 96.19

Refinement procedure

Resolution	38.140 - 2.100
R-factor	0.2709
Rwork	0.270
R-free	0.32490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2shp
RMSD bond length	0.014
RMSD bond angle	1.256
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmeas	0.200
Number of reflections	101938	9746
<I/σ(I)>	7.1
Completeness [%]	83.8
Redundancy	3.1
CC(1/2)		0.451

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	295	100mM Tris-HCl pH 8.2, 12% (vol/vol) PEG 4000, 20mM DTT