8PRQ

The structure of nvBagel2 in the presence of Cu(II)

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 EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	I 4 2 2
Unit cell lengths	55.792, 55.792, 109.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.670 - 1.460
R-factor	0.1956
Rwork	0.194
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.038
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.670	1.490
High resolution limit [Å]	1.460	1.460
Rmerge	0.064	1.365
Rmeas	0.066	1.788
Rpim	0.014	1.138
Total number of observations	254799	472
Number of reflections	14076	262
<I/σ(I)>	16.6	0.1
Completeness [%]	91.5
Redundancy	18.1	1.8
CC(1/2)	0.997	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	0.075 M HEPES sodium salt pH 7.5, 1.125 M Lithium sulfate, 25 %(v/v) Glycerol