7ZQ2

Crystal structure of Pizza6-RSH-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 21 21 21
Unit cell lengths	49.245, 61.893, 69.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.270 - 1.600
R-factor	0.2012
Rwork	0.200
R-free	0.22670
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]	49.240	49.240	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.125	0.057	0.694
Rmeas	0.130	0.060	0.741
Rpim	0.036	0.019	0.253
Total number of observations	367931	2066	11488
Number of reflections	28917	215	1399
<I/σ(I)>	18.1	52.9	3.6
Completeness [%]	100.0	98.6	99.4
Redundancy	12.7	9.6	8.2
CC(1/2)	0.998	0.995	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293.15	0.1 M Sodium acetate pH 4.6, 2.0 M Sodium chloride