7ZPH

Crystal structure of Pizza6-TNK-RSH 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	P 43 21 2
Unit cell lengths	70.190, 70.190, 85.662
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.940 - 1.660
R-factor	0.2052
Rwork	0.204
R-free	0.22370
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]	42.940	42.940	1.690
High resolution limit [Å]	1.660	9.090	1.660
Rmerge	0.135	0.109	0.783
Rmeas	0.138	0.114	0.816
Rpim	0.028	0.033	0.223
Total number of observations	617509	2690	16745
Number of reflections	25993	206	1252
<I/σ(I)>	23	30.4	4.4
Completeness [%]	100.0	98.5	99.8
Redundancy	23.8	13.1	13.4
CC(1/2)	0.996	0.982	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.1 M MES pH 6.5, 0.6 M tri-Na citrate