7ZCJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 41 21 2
Unit cell lengths	69.181, 69.181, 131.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 1.560
R-factor	0.1626
Rwork	0.162
R-free	0.18270
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]	47.730	47.730	1.590
High resolution limit [Å]	1.560	8.540	1.560
Rmerge	0.094	0.062	0.476
Rmeas	0.096	0.063	0.486
Rpim	0.019	0.013	0.099
Total number of observations	1154947	7420	53747
Number of reflections	46485	367	2276
<I/σ(I)>	27.7	64.7	8.1
Completeness [%]	100.0	99.7	100
Redundancy	24.8	20.2	23.6
CC(1/2)	0.999	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.1 M Magnesium chloride, 0.1 M MES pH 6.5, 30% (w/v) PEG 400