6XXZ

Crystal structure of a de novo designed parallel four-helix coiled coil, 2-EK-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	2016-02-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 2
Unit cell lengths	47.560, 50.840, 43.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.940 - 1.700
R-factor	0.1843
Rwork	0.183
R-free	0.21430
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]	43.940	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	6093	308
<I/σ(I)>	12.8	1.9
Completeness [%]	99.6	100
Redundancy	7.9	7.7
CC(1/2)	0.990	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M sodium propionate, 0.1 M sodium cacodylate trihydrate, 0.1 M bis-tris propane, 25% PEG1500, pH 7.0, supplemented with 25% glycerol for cryo-protection