9TKU

Probing 3-Amino-2H-Azaindazoles as Allosteric Inhibitors of the Protein Tyrosine Phosphatase SHP2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	56.450, 191.040, 52.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.600 - 1.870
R-factor	0.1852
Rwork	0.184
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.600	1.980
High resolution limit [Å]	1.870	1.870
Rmeas	0.013	0.172
Number of reflections	89938	14504
<I/σ(I)>	8.2
Completeness [%]	99.8	99.8
Redundancy	3.7	3.6
CC(1/2)	0.997	0.291

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG3350, 0.2M sodium acetate, 0.1M Bis-Tris Propane pH 8.5