8QAF

X-ray crystal structure of a de novo designed single-chain antiparallel 8-helix coiled-coil alpha-helical barrel, sc-apCC-8

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	2023-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 4 21 2
Unit cell lengths	50.002, 50.002, 57.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.660 - 2.000
R-factor	0.2492
Rwork	0.249
R-free	0.25240
Structure solution method	AB INITIO PHASING
RMSD bond length	0.006
RMSD bond angle	0.573
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	Arcimboldo
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.660	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.012	0.092
Rmeas	0.017	0.131
Rpim	0.012	0.092
Number of reflections	5290	504
<I/σ(I)>	15.06	5.24
Completeness [%]	99.6	100
Redundancy	2
CC(1/2)	0.934	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M sodium formate, 0.1 M Bis Tris propane, pH 8.5, 20 % w/v PEG 3350