8A3J

X-ray crystal structure of a de novo designed antiparallel coiled-coil heterotetramer with 3 heptad repeats, apCC-Tet*3-A2B2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	27.660, 63.160, 47.301
Unit cell angles	90.00, 91.68, 90.00

Refinement procedure

Resolution	37.850 - 2.100
R-factor	0.2288
Rwork	0.227
R-free	0.26920
Structure solution method	AB INITIO PHASING
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.850	37.850	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.249	0.103	1.100
Rmeas	0.270	0.112	1.187
Rpim	0.103	0.044	0.444
Total number of observations	64760	809	5382
Number of reflections	9443	131	768
<I/σ(I)>	4.8	9.3	1.7
Completeness [%]	98.8	97.5	98.2
Redundancy	6.9	6.2	7
CC(1/2)	0.984	0.991	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.8 M Sodium Citrate tribasic dihydrate, 0.1 M Sodium HEPES, pH 7.5