9VRR

Crystal structure of human PTPN2 with inhibitor WS3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-06-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979460
Spacegroup name	P 1 21 1
Unit cell lengths	59.800, 79.190, 81.131
Unit cell angles	90.00, 111.40, 90.00

Refinement procedure

Resolution	27.840 - 1.950
R-factor	0.1931
Rwork	0.192
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.198
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.840	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.108	1.042
Rmeas	0.117	1.146
Rpim	0.046	0.470
Number of reflections	51406	5118
<I/σ(I)>	10.48	1.85
Completeness [%]	99.9	99.92
Redundancy	6.6	5.9
CC(1/2)	0.997	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	289.15	0.1M Sodium cacodylate pH 6.5 40% v/v MPD 5% w/v PEG 8000