5T19

Structure of PTP1B complexed with N-(3'-(1,1-dioxido-4-oxo-1,2,5-thiadiazolidin-2-yl)-4'-methyl-[1,1'-biphenyl]-4-yl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-07
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	88.261, 88.261, 103.755
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.130 - 2.100
R-factor	0.1527
Rwork	0.151
R-free	0.19180
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2cm8
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.540	61.540	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.076	0.027	0.556
Number of reflections	52715
<I/σ(I)>	24.7
Completeness [%]	100.0	99.3	100
Redundancy	10	9.4	6.8
CC(1/2)	0.999	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	0.1 M MgCl2, 0.1M Bis-Tris pH 6.3-6.5, 23-27% PEG 3350