8PRT

The structure of nvBagel8 in the presence of Co(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	2020-07-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97629
Spacegroup name	I 4 2 2
Unit cell lengths	55.993, 55.993, 108.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 1.650
R-factor	0.1397
Rwork	0.137
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.093
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.590	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.092	0.723
Rmeas	0.094	0.740
Rpim	0.020	0.157
Total number of observations		10921
Number of reflections	19762	510
<I/σ(I)>	22.4	4.4
Completeness [%]	100.0
Redundancy	23	21.4
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.0085 M Cobalt chloride, 0.085 M MES pH 6.5, 1.53 M Ammonium sulfate, 15 %(v/v) Glycerol