6XEF

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

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	2019-04-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	88.384, 88.384, 104.879
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.192 - 2.048
R-factor	0.1825
Rwork	0.181
R-free	0.20280
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	2.120
High resolution limit [Å]	2.048	4.420	2.050
Rmerge	0.142	0.109	1.098
Rmeas	0.146	0.113	1.171
Rpim	0.035	0.027	0.394
Number of reflections	30280	3204	2914
<I/σ(I)>	7.5
Completeness [%]	99.8	99.9	98.5
Redundancy	16.4	17.3	8.2
CC(1/2)		0.997	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277.15	tris hydrochloride pH 7.8, magnesium acetate tetrahydrate, PEG 8000 and benzamidine