6XED

Crystal Structure of the PTP1B YopH WPD loop Chimera 3 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	88.871, 88.871, 104.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.435 - 1.795
R-factor	0.1581
Rwork	0.157
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qkp
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.795	3.880	1.800
Rmerge	0.109	0.068	0.625
Rmeas	0.112	0.069	0.659
Rpim	0.026	0.016	0.206
Number of reflections	44952	4720	4430
<I/σ(I)>	7
Completeness [%]	100.0	100	99.9
Redundancy	16.4	18.5	9.8
CC(1/2)		0.999	0.870

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