8B15

A pentameric barrel state of a de novo coiled-coil assembly: CC-Pent2-I10Q

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	2021-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 31
Unit cell lengths	40.273, 40.273, 162.422
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.900 - 1.900
R-factor	0.215
Rwork	0.213
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bas
RMSD bond length	0.005
RMSD bond angle	1.015
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.900	1.970
High resolution limit [Å]	1.900	1.902
Rmerge	0.151	1.976
Rmeas	0.159	2.075
Rpim	0.048	0.629
Number of reflections	23144	2286
<I/σ(I)>	7.75	0.45
Completeness [%]	99.9	99.78
Redundancy	10.6	10.7
CC(1/2)	0.998	0.349

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.5mM peptide, 50 mM Imidazole, 50 mM MES (acid), 30 mM MgCl2, 30 mM CaCl2, with 1,2-Ethanediol EDO_P8K 15.0% v/v, at pH 6.5.