7Q1R

A de novo designed homo-dimeric antiparallel coiled coil apCC-Di

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	2019-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 41 21 2
Unit cell lengths	35.096, 35.096, 92.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.950 - 1.080
R-factor	0.1906
Rwork	0.189
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	poly-alanine coiled-coil
RMSD bond length	0.011
RMSD bond angle	0.943
Data reduction software	DIALS (2.0.2)
Data scaling software	DIALS (2.0.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.950	1.120
High resolution limit [Å]	1.080	1.080
Rmerge	0.106	1.612
Rmeas	0.111	1.701
Rpim	0.033	0.533
Number of reflections	25670	2505
<I/σ(I)>	64.93	0.97
Completeness [%]	99.6	99.4
Redundancy	10.6	9.9
CC(1/2)	0.997	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% ethanol, 1.5 M sodium chloride