7NFJ

A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L28Y.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 21 2
Unit cell lengths	48.539, 130.416, 38.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 1.190
R-factor	0.1692
Rwork	0.168
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.016
RMSD bond angle	1.847
Data reduction software	DIALS (1.8.3-g908a951f-release)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.580	48.480	1.220
High resolution limit [Å]	1.190	5.320	1.190
Rmerge	0.043	0.047	0.893
Rmeas	0.046	0.051	0.982
Rpim	0.013	0.020	0.397
Number of reflections	78107	1015	5251
<I/σ(I)>	18	54.5	1.6
Completeness [%]	98.5	98.1	91.2
Redundancy	10.7	10.7	5.8
CC(1/2)	0.997	0.983	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	After 1:1 dilution with the peptide solution, the resulting conditions were 50 mM sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (sodium HEPES), 5% w/v PEG 8000 and 4% v/v ethylene glycol.