9TLU

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for BCL-xL, Sc-apCC-2-BCL-xL-3 in complex with BCL-xL

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	2024-11-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.954
Spacegroup name	P 61
Unit cell lengths	85.441, 85.441, 145.517
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	73.990 - 2.990
R-factor	0.2767
Rwork	0.275
R-free	0.32160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.854
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]	73.990	3.420
High resolution limit [Å]	2.990	2.990
Number of reflections	20106	2546
<I/σ(I)>	15.49
Completeness [%]	99.9
Redundancy	20.4
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Citric acid, 10% v/v MPD