9TLQ

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for BCL-xL, Sc-apCC-2-BCL-xL-8

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	2024-07-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.62
Spacegroup name	P 32 2 1
Unit cell lengths	113.501, 113.501, 86.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.150 - 2.600
R-factor	0.2456
Rwork	0.244
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.697
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]	49.150	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	20112	2010
<I/σ(I)>	15.49
Completeness [%]	99.9
Redundancy	20.4
CC(1/2)	0.990	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M Sodium HEPES, 10 % w/v PEG4000, 10 % v/v 2-Propanol