6XFT

Crystal Structure of the Cys-NO Modified YopH Tyrosine Phosphatase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	49.690, 54.940, 97.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.505 - 1.780
R-factor	0.1922
Rwork	0.190
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z6b
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.690	1.830
High resolution limit [Å]	1.780	1.780
Rmerge	0.120	4.129
Rmeas	0.125	4.316
Rpim	0.036	1.248
Total number of observations	311474	22527
Number of reflections	26185	1907
<I/σ(I)>	11.4	0.6
Completeness [%]	100.0	99.9
Redundancy	11.9	11.8
CC(1/2)	0.999	0.328

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100mM Hepes pH 70, 7.5 and 8.0 and 12-22% of PEG 3350