7NFO

A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I17C.

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	2020-02-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	40.640, 43.400, 40.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.400 - 1.370
R-factor	0.182
Rwork	0.181
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.009
RMSD bond angle	1.530
Data reduction software	XDS (Mar 15, 2019)
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]	40.400	40.400	1.410
High resolution limit [Å]	1.370	6.130	1.370
Rmerge	0.086	0.038	2.370
Rmeas	0.090	0.040	2.533
Rpim	0.025	0.012	0.856
Number of reflections	15267	209	932
<I/σ(I)>	13.3	40.5	0.8
Completeness [%]	98.1	95.2	83.8
Redundancy	12.3	11	7.9
CC(1/2)	0.999	1.000	0.327

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 400 mM potasium sodium tartrate tetrahydrate and 50 mM sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (sodium HEPES).