9TLS

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for KLHL20, Sc-apCC-2-KLHL20-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.62
Spacegroup name	P 1 21 1
Unit cell lengths	49.903, 31.910, 75.183
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	29.370 - 1.450
R-factor	0.182
Rwork	0.180
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.778
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.370	1.500
High resolution limit [Å]	1.450	1.450
Number of reflections	42389	4145
<I/σ(I)>	12.22
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	1.000	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES 10% PEG 5000 MME 12 % 1-Propanol