6XY1

Crystal structure of a de novo designed parallel four-helix coiled coil, 4-KE-4.

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	2018-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 43
Unit cell lengths	53.520, 53.520, 50.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.520 - 1.500
R-factor	0.1623
Rwork	0.161
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.735
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (1.16-3546)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.520	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	22852	1106
<I/σ(I)>	25.1	13.4
Completeness [%]	100.0	100
Redundancy	11.2	9.3
CC(1/2)	0.995	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.6 M sodium citrate, pH 6.5, supplemented with 25% glycerol for cryo-protection