7NFI

An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L7Y.

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	47.393, 47.393, 127.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.420
R-factor	0.1772
Rwork	0.175
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.011
RMSD bond angle	1.492
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 (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.410	44.410	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.048	0.023	4.984
Rmeas	0.049	0.023	5.183
Rpim	0.011	0.006	1.403
Number of reflections	14194	207	1022
<I/σ(I)>	24.6	72.7	0.8
Completeness [%]	100.0	99.7	100
Redundancy	20.6	19	13.2
CC(1/2)	1.000	1.000	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	After 1:1 dilution with the peptide solution, the resulting conditions were 100 mM ammonium formate and 10% w/v PEG 3350.