8A3K

X-ray crystal structure of a de novo designed single-chain antiparallel 4-helix coiled-coil bundle, sc-apCC-4

This is a non-PDB format compatible entry.

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 1 21 1
Unit cell lengths	28.082, 38.856, 56.828
Unit cell angles	90.00, 101.88, 90.00

Refinement procedure

Resolution	31.850 - 2.000
R-factor	0.2385
Rwork	0.236
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apCC-Tet*
RMSD bond length	0.006
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.850	2.050
High resolution limit [Å]	2.000	2.000
Rpim	0.024	0.673
Number of reflections	7661	547
<I/σ(I)>	5.9	1.3
Completeness [%]	93.0	93.1
Redundancy	2.4	2.3
CC(1/2)	0.990	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2- propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.2 M 1,3-propanediol, 0.1 M bicine/Trizma base pH 8.5