8PRO

The structure of nvBagel2 binding the P8W48O184 polyoxometalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972423
Spacegroup name	I 4 2 2
Unit cell lengths	54.848, 54.848, 118.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.780 - 1.700
R-factor	0.1655
Rwork	0.165
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.513
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.780	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.124	0.806
Rmeas	0.136	0.878
Rpim	0.054	0.345
Total number of observations		3383
Number of reflections	18885	525
<I/σ(I)>	11.7	3.6
Completeness [%]	99.9
Redundancy	6.2	6.4
CC(1/2)	0.997	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	293.15	0.1 M Sodium acetate pH 4.6, 15% (w/v) PEG 20000