8QAA

X-ray crystal structure of a de novo designed antiparallel coiled-coil 6-helix bundle with 4 heptad repeats, antiparallel 6-helix bundle-ALIA

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	2021-12-16
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	29.274, 89.496, 32.667
Unit cell angles	90.00, 115.21, 90.00

Refinement procedure

Resolution	44.750 - 1.600
R-factor	0.1829
Rwork	0.181
R-free	0.22440
Structure solution method	AB INITIO PHASING
RMSD bond length	0.006
RMSD bond angle	0.571
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	Arcimboldo
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.750	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.118	0.818
Rmeas	0.129	0.888
Rpim	0.049	0.344
Number of reflections	19749	19709
<I/σ(I)>	8.63	1.11
Completeness [%]	98.3	96.93
Redundancy	7	6.6
CC(1/2)	0.997	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03 M of each NPS, 0.1 M bicine/Trizma base pH 8.5