7NFG

A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-L14A.

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)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	31.670, 57.240, 91.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.420 - 1.090
R-factor	0.1427
Rwork	0.141
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model helices
RMSD bond length	0.022
RMSD bond angle	2.180
Data reduction software	iMOSFLM (7.2.0)
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.420	14.410	1.110
High resolution limit [Å]	1.090	5.970	1.090
Rmerge	0.070	0.051	1.430
Rmeas	0.073	0.053	1.502
Rpim	0.021	0.015	0.454
Number of reflections	70145	476	3381
<I/σ(I)>	13.8	53.1	1.7
Completeness [%]	99.9	93.1	98.8
Redundancy	11.8	11.8	10.6
CC(1/2)	0.999	0.998	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	After 1:1 dilution with the peptide solution, the resulting conditions were 50 mM sodium cacodylate, 20% 2-methyl-2,4-pentanediol (MPD) and 2.5% PEG 8000.