8QAB

X-ray crystal structure of a de novo designed antiparallel coiled-coil hexameric alpha-helical barrel with 4 heptad repeats, apCCHex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.85
Spacegroup name	P 1 21 1
Unit cell lengths	46.078, 30.914, 51.953
Unit cell angles	90.00, 88.64, 90.00

Refinement procedure

Resolution	34.880 - 1.400
R-factor	0.1746
Rwork	0.174
R-free	0.18860
Structure solution method	AB INITIO PHASING
RMSD bond length	0.011
RMSD bond angle	1.119
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]	34.880	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.036	0.852
Rmeas	0.039	0.954
Rpim	0.016	0.421
Number of reflections	29174	2850
<I/σ(I)>	22.17	0.67
Completeness [%]	99.8	99.2
Redundancy	6
CC(1/2)	1.000	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium thiocyanate, 30 % w/v PEG 2000 MME