9RGY

X-ray crystal structure of a de novo designed single-chain antiparallel 3-helix coiled-coil bundle, sc-apCC3-CW-0NTT

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	2024-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.6199
Spacegroup name	C 1 2 1
Unit cell lengths	107.409, 37.120, 63.433
Unit cell angles	90.00, 112.62, 90.00

Refinement procedure

Resolution	32.220 - 1.900
R-factor	0.1822
Rwork	0.181
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.765
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]	32.220	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.101	0.351
Number of reflections	18511	1829
<I/σ(I)>	10.34	1.61
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.997	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M Ammonium sulfate 0.1 M MES 30 % w/v PEG 5000 MME