7Q1S

A de novo designed hetero-dimeric antiparallel coiled coil apCC-Di-AB_var

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	59.196, 62.457, 64.557
Unit cell angles	90.00, 111.21, 90.00

Refinement procedure

Resolution	55.190 - 1.990
R-factor	0.1984
Rwork	0.195
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	poly-alanine coiled-coil
Data reduction software	DIALS (2.0.2)
Data scaling software	DIALS (2.0.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.190	2.060
High resolution limit [Å]	1.990	1.990
Rmerge	0.127	1.445
Rmeas	0.148	1.704
Rpim	0.076	0.886
Number of reflections	29353	2857
<I/σ(I)>	13.19	0.84
Completeness [%]	95.7	84.6
Redundancy	3.6	3.7
CC(1/2)	0.973	0.197

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Magnesium acetate pH6.5, 20% PEG 8000, 0.1M Sodium cacodylate