8PRR

The structure of nvBagel4 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	55.830, 55.830, 108.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.480 - 1.320
R-factor	0.21
Rwork	0.207
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.647
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.220	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.049	1.646
Rmeas	0.050	2.073
Rpim	0.010	1.231
Total number of observations	361486	902
Number of reflections	19215	421
<I/σ(I)>	23.6	0.4
Completeness [%]	93.3
Redundancy	18.8	2.1
CC(1/2)	0.999	0.284

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