9TLV

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for MCL-1, Sc-apCC-2-MCL-1-3 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	2025-05-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	P 1 21 1
Unit cell lengths	62.194, 57.952, 63.079
Unit cell angles	90.00, 114.24, 90.00

Refinement procedure

Resolution	57.520 - 2.000
R-factor	0.2104
Rwork	0.208
R-free	0.25580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.130
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]	57.520	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	27768	2749
<I/σ(I)>	18.9
Completeness [%]	99.3
Redundancy	13.7
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.03 M Magnesium chloride hexahydrate, 0.03 M Calcium chloride dihydrate, 0.01 M Tris, 0.01M BICINE, 2.5% v/v MPD; 12.5% PEG1000; 12.5% w/v PEG3350