7ZPZ

Crystal structure of Pizza6-TSR-TSH with Silicotungstic Acid (STA) polyoxometalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	69.826, 69.826, 85.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.760 - 1.570
R-factor	0.1906
Rwork	0.189
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.770	42.770	1.600
High resolution limit [Å]	1.570	8.600	1.570
Rmerge	0.177	0.068	1.460
Rmeas	0.181	0.070	1.491
Rpim	0.035	0.015	0.298
Total number of observations	784827	4678	36549
Number of reflections	30288	239	1491
<I/σ(I)>	16.5	46.7	3.9
Completeness [%]	100.0	99.3	100
Redundancy	25.9	19.6	24.5
CC(1/2)	0.999	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.0085 M Cobalt chloride, 0.085 M MES pH 6.5, 1.53 M Ammonium sulfate, 15% (v/v) Glycerol