7ZPW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	77.777, 44.904, 119.921
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	39.970 - 1.800
R-factor	0.196
Rwork	0.194
R-free	0.22500
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]	39.970	39.970	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.104	0.103	0.226
Rmeas	0.108	0.117	0.239
Rpim	0.031	0.050	0.075
Total number of observations	488930	2076	19312
Number of reflections	37885	278	2022
<I/σ(I)>	16.6	20.1	6.5
Completeness [%]	98.2	84.2	92.5
Redundancy	12.9	7.5	9.6
CC(1/2)	0.994	0.948	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	0.1 M HEPES pH 7.5, 20% (w/v) PEG 1500