8A09

A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4

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	2021-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	53.710, 53.710, 46.392
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.850 - 1.350
R-factor	0.1753
Rwork	0.174
R-free	0.19370
Structure solution method	AB INITIO PHASING
RMSD bond length	0.007
RMSD bond angle	1.177
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.850	1.398
High resolution limit [Å]	1.350	1.350
Rmerge	0.146	1.009
Rmeas	0.162	1.145
Rpim	0.069	0.534
Number of reflections	10984	1089
<I/σ(I)>	13.01	0.77
Completeness [%]	99.8	99.91
Redundancy	5.2	4.5
CC(1/2)	0.988	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293	1.5 mM peptide, 50 mM Sodium acetate, 1% w/v PEG 4000 at pH 5.0