7BO9

A hexameric de novo coiled-coil assembly: CC-Type2-(VaYd)4-Y3F-W19(BrPhe).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-01-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	44.630, 50.900, 69.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.080 - 1.560
R-factor	0.1901
Rwork	0.187
R-free	0.23930
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.805
Data reduction software	XDS (Nov 11, 2017)
Data scaling software	XSCALE (Nov 11, 2017)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.900	50.900	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.101	0.065	1.975
Rmeas	0.105	0.069	2.064
Rpim	0.030	0.021	0.597
Number of reflections	23181	314	1672
<I/σ(I)>	12.6	31.2	1.3
Completeness [%]	99.8	97.9	99.5
Redundancy	12.7	10	11.8
CC(1/2)	0.998	0.997	0.609

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 0.1 M sodium sulphate, 0.05 M Bis-Tris propane and 20% w/v PEG 3350.