8PRM

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)	0.97242
Spacegroup name	C 2 2 21
Unit cell lengths	63.540, 79.818, 123.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.910 - 2.200
R-factor	0.2016
Rwork	0.199
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.624
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.110	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.156	0.837
Rmeas	0.164	0.870
Rpim	0.048	0.236
Total number of observations		18768
Number of reflections	30774	1382
<I/σ(I)>	11.4	3.5
Completeness [%]	100.0
Redundancy	12.2	13.6
CC(1/2)	0.996	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293.15	0.1 M Tris pH 8.5, 5% (w/v) PEG 6000 (final pH 8.0)