8QAD

X-ray crystal structure of a de novo designed single-chain antiparallel 6-helix coiled-coil alpha-helical barrel, sc-apCC-6-LLIA

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)	1
Spacegroup name	P 21 21 21
Unit cell lengths	34.549, 60.875, 77.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.980 - 2.250
R-factor	0.2498
Rwork	0.248
R-free	0.27740
Structure solution method	AB INITIO PHASING
RMSD bond length	0.001
RMSD bond angle	0.256
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]	47.980	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.023	0.205
Rmeas	0.032	0.290
Rpim	0.023	0.205
Number of reflections	8255	800
<I/σ(I)>	9.72	3
Completeness [%]	99.6
Redundancy	2
CC(1/2)	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M potassium formate, 20% w/v PEG 3350