7A9M

Ni-substituted Keggin silicotungstate with covalent bond to proteinase K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-09
Detector	Bruker PHOTON II
Wavelength(s)	1.542
Spacegroup name	P 43 21 2
Unit cell lengths	68.010, 68.010, 102.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.950 - 1.620
R-factor	0.149
Rwork	0.147
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.950	1.678
High resolution limit [Å]	1.620	1.620
Number of reflections	56070	3962
<I/σ(I)>	16.66
Completeness [%]	96.0
Redundancy	6.5
CC(1/2)	0.997	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100 mM NaOAc/AcOH (pH 5.5) 0.2 - 0.5 M (NH4)2SO4 0.5 M betaine 5 mM polyoxometalate