6XEA

Crystal Structure of the PTP1B YopH WPD loop Chimera 3 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	88.586, 88.586, 104.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.293 - 1.549
R-factor	0.1874
Rwork	0.187
R-free	0.19920
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	1.610
High resolution limit [Å]	1.549	3.340	1.550
Rmerge	0.071	0.048	1.073
Rmeas	0.073	0.049	1.121
Rpim	0.017	0.011	0.316
Number of reflections	67840	7143	6493
<I/σ(I)>	10.6
Completeness [%]	97.6	98.4	94.4
Redundancy	18.1	18.8	11.6
CC(1/2)		0.999	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	277.15	tris hydrochloride pH 8.2, magnesium acetate tetrahydrate, PEG 8000 and benzamidine