9TLO

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for BCL-xL, Sc-apCC-2-BCL-xL-5

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 43 21 2
Unit cell lengths	69.570, 69.570, 112.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.090 - 2.200
R-factor	0.2134
Rwork	0.212
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.370
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]	45.090	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	38535	1417
<I/σ(I)>	13.06
Completeness [%]	100.0
Redundancy	26.3
CC(1/2)	1.000	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.0 M Sodium citrate tribasic dihydrate, 0.1 M Sodium HEPES