8QAH

X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 8 inner helices, sc-CC-8-58

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)	0.99990
Spacegroup name	P 1 21 1
Unit cell lengths	46.054, 78.587, 98.174
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	49.090 - 2.350
R-factor	0.1926
Rwork	0.191
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.415
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.090	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.096	0.464
Rmeas	0.136	0.656
Rpim	0.096	0.464
Number of reflections	29247	2871
<I/σ(I)>	5.98	1.81
Completeness [%]	99.6	97.85
Redundancy	2	2
CC(1/2)	0.988	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Pact Premier D11: 0.2 M calcium chloride, 0.1 M TRIS, pH 8, 20 % w/v PEG 6000