8A3I

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9253
Spacegroup name	P 32 2 1
Unit cell lengths	49.028, 49.028, 32.618
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.460 - 1.420
R-factor	0.2014
Rwork	0.200
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold model
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.460	42.460	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.031	0.047	0.396
Rmeas	0.038	0.061	0.501
Rpim	0.021	0.039	0.299
Total number of observations	27514	191	1143
Number of reflections	8997	70	429
<I/σ(I)>	15.2	38.1	1.7
Completeness [%]	98.1	96.8	95.9
Redundancy	3.1	2.7	2.7
CC(1/2)	0.995	0.969	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.4 M sodium citrate tribasic dihydrate 0.1 M sodium HEPES pH 7.5