7BOA

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

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	2019-08-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.91991
Spacegroup name	P 21 21 21
Unit cell lengths	40.707, 75.608, 88.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.450 - 1.650
R-factor	0.2224
Rwork	0.221
R-free	0.25400
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.331
Data reduction software	DIALS (1.14.9-g0c59d74b8-release)
Data scaling software	Aimless (0.7.4)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.570	75.570	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.125	0.048	1.968
Rmeas	0.130	0.050	2.040
Rpim	0.036	0.015	0.548
Number of reflections	33544	457	2442
<I/σ(I)>	8.7	21.5	1.1
Completeness [%]	100.0	99.9	100
Redundancy	13.1	11.1	13.6
CC(1/2)	1.000	1.000	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	After 1:1 dilution with the peptide solution, the resulting conditions were 0.1 M Ammonium sulphate, 0.05 M Sodium acetate and 5% w/v PEG 2000 monomethyl ether.