7ZQG

Crystal structure of Pizza6-KSH-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	2019-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	70.092, 70.092, 85.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.560 - 1.800
R-factor	0.1819
Rwork	0.180
R-free	0.21090
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]	49.560	49.560	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.201	0.077	1.384
Rmeas	0.205	0.078	1.410
Rpim	0.041	0.017	0.269
Total number of observations	519534	4042	32386
Number of reflections	20312	214	1190
<I/σ(I)>	16.8	43.3	5.1
Completeness [%]	100.0	99.6	100
Redundancy	25.6	18.9	27.2
CC(1/2)	0.999	0.999	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Magnesium acetate, 20%(w/v) PEG 3350