6XEG

Crystal structure of the PTP1B YopH WPD loop Chimera 4 bound to tungstate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	88.644, 88.644, 104.691
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.322 - 2.549
R-factor	0.1636
Rwork	0.161
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qkp
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.549	5.490	2.550
Rmerge	0.155	0.075	0.663
Rmeas	0.160	0.077	0.737
Rpim	0.038	0.017	0.309
Number of reflections	15928	1714	1510
<I/σ(I)>	3.7
Completeness [%]	99.6	99.9	96.7
Redundancy	16.2	18.6	5
CC(1/2)		0.999	0.664

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	295	tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine