7NFL

An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24N.

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	I 4 2 2
Unit cell lengths	47.465, 47.465, 127.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.490 - 1.440
R-factor	0.1807
Rwork	0.179
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.014
RMSD bond angle	1.455
Data reduction software	DIALS (1.14.13-g10ecfbb15-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]	44.510	44.510	1.480
High resolution limit [Å]	1.440	6.440	1.440
Rmerge	0.125	0.032	9.999
Rmeas	0.128	0.034	14.351
Rpim	0.026	0.008	3.129
Number of reflections	13654	202	972
<I/σ(I)>	14.5	48.7	0.6
Completeness [%]	99.7	99.8	99.1
Redundancy	24.1	20.7	21.1
CC(1/2)	0.999	1.000	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	292	After 1:1 dilution with the peptide solution, the resulting conditions were 50 mM 2-(bis(2-hydroxyethyl)amino)acetic acid (BICINE) and 5% v/v 2-methyl-2,4-pentanediol (MPD).