9RGX

X-ray crystal structure of a de novo designed single-chain antiparallel 3-helix coiled-coil bundle, sc-apCC3-ACW

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	2025-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.6199
Spacegroup name	P 21 21 21
Unit cell lengths	37.916, 37.916, 147.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.970 - 2.200
R-factor	0.2274
Rwork	0.220
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.534
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.970	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.210	0.403
Number of reflections	11473	1126
<I/σ(I)>	8.87	3.08
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.990	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M BIS-Tris, 25 % w/v PEG 3350