9RGZ

X-ray crystal structure of a de novo designed single-chain antiparallel 3-helix coiled-coil bundle, sc-apCC3-CW-2NTT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	I 1 2 1
Unit cell lengths	72.719, 37.286, 83.821
Unit cell angles	90.00, 106.83, 90.00

Refinement procedure

Resolution	40.120 - 2.050
R-factor	0.2179
Rwork	0.216
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.579
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]	40.120	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.067	0.453
Number of reflections	13719	1345
<I/σ(I)>	13.56	3.56
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.0 M Sodium citrate tribasic dihydrate 0.1 M Sodium HEPES