8PRP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.6900
Spacegroup name	I 4 2 2
Unit cell lengths	54.970, 54.970, 109.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.700 - 2.820
R-factor	0.2346
Rwork	0.230
R-free	0.31260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.550
Data reduction software	XDS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.700	2.870
High resolution limit [Å]	2.820	2.820
Rmerge	0.163	1.138
Rmeas	0.166	1.180
Rpim	0.034	0.306
Total number of observations	54030	1596
Number of reflections	2236	112
<I/σ(I)>	18.3	2.3
Completeness [%]	100.0
Redundancy	24.2	14.2
CC(1/2)	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	0.0425 M Cadmium sulfate, 0.085 M HEPES pH 7.5, 0.85 M Sodium acetate, 15 %(v/v) Glycerol