8QAI

X-ray crystal structure of a de novo designed single-chain parallel coiled-coil alpha-helical barrel with 7 inner helices, sc-CC-7-LI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92124
Spacegroup name	P 1
Unit cell lengths	48.207, 54.025, 74.930
Unit cell angles	99.40, 100.94, 105.33

Refinement procedure

Resolution	30.630 - 2.500
R-factor	0.2015
Rwork	0.199
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.263
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.630	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.086	0.215
Rmeas	0.107	0.270
Rpim	0.063	0.162
Number of reflections	23776	2330
<I/σ(I)>	9.11	1.79
Completeness [%]	98.4	97.24
Redundancy	2.5	2.5
CC(1/2)	0.991	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	JCSG-plus C2: 1.0 M Lithium chloride, 0.1 M citrate, pH 4.0, 20 % w/v PEG 6000