9TLM

De Novo designed single-chain antiparallel coiled-coil hairpin with binding site for MCL-1, Sc-apCC-2-MCL-1-1

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	2024-08-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.62
Spacegroup name	P 65 2 2
Unit cell lengths	71.578, 71.578, 90.456
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.990 - 1.800
R-factor	0.2465
Rwork	0.246
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.093
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]	30.990	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	13253	1274
<I/σ(I)>	25.97
Completeness [%]	99.7
Redundancy	39
CC(1/2)	1.000	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.2 M Lithium sulphate, 0.1 M Sodium acetate 30% w/v PEG8000