8B16

A hexameric barrel state of a de novo coiled-coil assembly: CC-Pent2-I17Q

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	2021-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	31.885, 43.292, 57.216
Unit cell angles	74.45, 88.71, 86.99

Refinement procedure

Resolution	55.120 - 1.550
R-factor	0.2214
Rwork	0.219
R-free	0.25940
Structure solution method	AB INITIO PHASING
RMSD bond length	0.006
RMSD bond angle	0.968
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.120	1.606
High resolution limit [Å]	1.550	1.551
Rmerge	0.042	0.785
Rmeas	0.054	1.031
Rpim	0.033	0.660
Number of reflections	29690	584
<I/σ(I)>	16.45	0.66
Completeness [%]	69.4	13.65
Redundancy	2.5	2
CC(1/2)	0.998	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MQ water, 1.5 mM peptide, 12.5% v/v Ethylene glycol