9TLW

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for MCL-1, Sc-apCC-2-MCL-1-4 in complex with MCL-1

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	2024-05-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	50.353, 83.881, 63.379
Unit cell angles	90.00, 113.00, 90.00

Refinement procedure

Resolution	58.340 - 2.800
R-factor	0.2505
Rwork	0.248
R-free	0.29480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.895
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]	58.340	2.950
High resolution limit [Å]	2.800	2.800
Number of reflections	12058	1743
<I/σ(I)>	15.9
Completeness [%]	100.0
Redundancy	7.1
CC(1/2)	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, 10% w/v PEG8000, 8% v/v ethylene glycol