8PRB

The structure of v13Bagel6

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)	0.9763
Spacegroup name	I 4 2 2
Unit cell lengths	54.633, 54.633, 109.161
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.630 - 1.800
R-factor	0.2133
Rwork	0.212
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.968
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.860	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.118	1.165
Rmeas	0.120	1.189
Rpim	0.024	0.236
Total number of observations	192701	11334
Number of reflections	8033	451
<I/σ(I)>	18.2	3.2
Completeness [%]	100.0
Redundancy	24	25.1
CC(1/2)	1.000	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.0085 M Zinc sulfate, 0.085 M MES pH 6.5, 21.25 %(w/v) PEG 550 MME, 15 %(v/v) Glycerol