7BAT

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

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	2020-02-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	39.887, 42.736, 126.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.480 - 1.770
R-factor	0.2585
Rwork	0.258
R-free	0.26080
Structure solution method	AB INITIO PHASING
RMSD bond length	0.004
RMSD bond angle	1.119
Data reduction software	DIALS
Data scaling software	Aimless (0.7.4)
Phasing software	Arcimboldo (lite)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.480	40.480	1.810
High resolution limit [Å]	1.770	9.030	1.770
Rmerge	0.039	0.027	3.324
Rmeas	0.041	0.030	3.473
Rpim	0.012	0.011	0.990
Total number of observations		1021	7116
Number of reflections	10914	105	596
<I/σ(I)>	21.6	62.3	0.6
Completeness [%]	100.0	99	100
Redundancy	12.6	9.7	11.9
CC(1/2)	1.000	0.998	0.387

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.5 mM peptide, 50 mM MES, 5 % w/v PEG 5000 MME, 6 % v/v 1-propanol.