7BO8

A hexameric de novo coiled-coil assembly: CC-Type2-(VaYd)4-Y3F-W19(BrPhe)-Y24F.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-10-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91983
Spacegroup name	P 21 21 21
Unit cell lengths	31.150, 53.250, 111.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.570 - 1.840
R-factor	0.204
Rwork	0.201
R-free	0.26650
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.418
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	XSCALE (Jun 1, 2017)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.570	38.570	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.176	0.113	2.209
Rmeas	0.176	0.115	2.299
Rpim	0.030	0.021	0.632
Number of reflections	16884	237	1199
<I/σ(I)>	11.3	29.2	0.8
Completeness [%]	99.9	97.7	100
Redundancy	32.1	28	13
CC(1/2)	0.998	0.997	0.610

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 0.05 M Sodium formate, 0.05 M Ammonium acetate, 0.05 M Sodium citrate tribasic dihydrate, 0.05 M Potassium sodium tartrate tetrahydrate, 0.05 M Sodium oxamate, 0.05 M Tris, 0.05 M BICINE, 6% v/v Ethylene glycol and 3% w/v PEG 8000