6XE8

Crystal Structure of the PTP1B YopH WPD loop Chimera 3 apo form

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	87.955, 87.955, 102.606
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.977 - 1.952
R-factor	0.1643
Rwork	0.163
R-free	0.18520
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.059	0.028	0.752
Rmeas	0.061	0.029	0.786
Rpim	0.014	0.007	0.220
Total number of observations	604329
Number of reflections	33776	3577	3231
<I/σ(I)>	10.7
Completeness [%]	99.8	99.9	97.8
Redundancy	17.9	18.4	11.2
CC(1/2)		1.000	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277.15	tris hydrochloride pH 8.5, magnesium acetate tetrahydrate, PEG 8000 and benzamidine