7NFN

A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L21N-I24N.

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	2019-10-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	47.898, 47.910, 62.277
Unit cell angles	67.39, 67.49, 77.73

Refinement procedure

Resolution	44.160 - 1.450
R-factor	0.1359
Rwork	0.134
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.013
RMSD bond angle	1.666
Data reduction software	DIALS (2.2.5-g89235367c-release)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.160	44.160	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.051	0.029	0.643
Rmeas	0.060	0.035	0.783
Rpim	0.032	0.019	0.440
Number of reflections	79988	502	3511
<I/σ(I)>	10.6	24.1	1.6
Completeness [%]	95.9	99.2	86.6
Redundancy	3.5	3.6	3
CC(1/2)	0.998	0.998	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	After 1:1 dilution with the peptide solution, the resulting conditions were 100 mM magnesium chloride hexahydrate, 50 mM 2-amino-2-(hydroxymethyl)propane-1,3-diol (TRIS) and 1.7 M 1,6-hexanediol.