9C56

Crystal structure of human PTPN2 in complex with allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	83.549, 225.084, 36.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.770 - 2.430
R-factor	0.201
Rwork	0.199
R-free	0.24610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.434
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.330	2.560
High resolution limit [Å]	2.430	2.430
Rmeas	0.150
Rpim	0.057	0.437
Number of reflections	13560	1928
<I/σ(I)>	13.5	2.6
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.997	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100mM MES/imidazole pH6.5, 8% w/v PEG 8000, 16% v/v ethylene glycol, 35mM sodium l-glutamate, 35mM dl-alanine, 35mM glycine, 35mM dl-lysine HCl, 35mM dl-serine