8PRE

The structure of nvBagel2 in the presence of Zn(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	55.050, 55.050, 107.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.930 - 3.100
R-factor	0.2316
Rwork	0.229
R-free	0.28830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.484
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.930	3.150
High resolution limit [Å]	3.100	3.100
Rmerge	0.213	1.088
Rmeas	0.218	1.111
Rpim	0.046	0.223
Total number of observations	40000	1929
Number of reflections	1682	79
<I/σ(I)>	16.2	4.4
Completeness [%]	100.0
Redundancy	23.8	24.4
CC(1/2)	0.995	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.2 M Zinc acetate, 0.1 M Sodium cacodylate pH 6.5, 10% v/v Isopropanol