8QAC

X-ray crystal structure of a de novo designed antiparallel coiled-coil 8-helix bundle with 4 heptad repeats, antiparallel 8-helix bundle-GLIA

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	2021-12-16
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	71.271, 45.873, 72.880
Unit cell angles	90.00, 103.94, 90.00

Refinement procedure

Resolution	35.680 - 2.300
R-factor	0.2292
Rwork	0.227
R-free	0.28280
Structure solution method	AB INITIO PHASING
RMSD bond length	0.001
RMSD bond angle	0.283
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	Arcimboldo
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.680	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.087	0.631
Rmeas	0.094	0.682
Rpim	0.036	0.256
Number of reflections	20647	2038
<I/σ(I)>	14.52	2.45
Completeness [%]	99.5	99.46
Redundancy	7	7.1
CC(1/2)	0.990	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% w/v PEG 20000, 20% v/v PEG MME 550, 0.02 M of each alcohol, 0.1 M bicine/Trizma base pH 8.5