7NFF

An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24A.

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	2015-01-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9174
Spacegroup name	I 4 2 2
Unit cell lengths	47.435, 47.435, 127.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.760 - 1.550
R-factor	0.1882
Rwork	0.188
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.015
RMSD bond angle	1.886
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 (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.760	63.740	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.065	0.031	3.095
Rmeas	0.066	0.032	3.194
Rpim	0.014	0.008	0.760
Number of reflections	10901	163	711
<I/σ(I)>	20.7	63.7	0.8
Completeness [%]	98.7	99.9	87.6
Redundancy	23.7	21.5	16.6
CC(1/2)	1.000	0.999	0.488

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 50 mM 2-amino-2-(hydroxymethyl)propane-1,3-diol (TRIS) and 10% v/v ethanol.