8EXJ

Crystal structure of PTP1B D181A/Q262A phosphatase domain in complex with a JAK1 activation loop phosphopeptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 43 21 2
Unit cell lengths	88.578, 88.578, 132.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.503 - 2.301
R-factor	0.2094
Rwork	0.207
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pty
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.503	2.383
High resolution limit [Å]	2.301	2.301
Rmerge	0.151	4.248
Number of reflections	24067	2349
<I/σ(I)>	9.56
Completeness [%]	97.3
Redundancy	8.3
CC(1/2)	0.998	0.110

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281.15	12% Peg 4K, 0.1 M Calcium acetate, 0.05 M MES (pH 6.5)