4ZI4

YopH W354H Yersinia enterocolitica PTPase bond with Divanadate glycerol ester in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	98
Detector technology	CCD
Collection date	2012-07-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	52.888, 60.512, 89.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.262 - 1.121
R-factor	0.1418
Rwork	0.141
R-free	0.15940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ypt
RMSD bond length	0.008
RMSD bond angle	1.291
Data reduction software	AUTOMAR
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.160
High resolution limit [Å]	1.120	1.120
Rmerge	0.064	0.723
Number of reflections	109639
<I/σ(I)>	52.8	10.4
Completeness [%]	99.4	99.2
Redundancy	11.4	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Peg 3350, HEPES