9TLR

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for BCL-xL, Sc-apCC-2-BCL-xL-11

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	I 41 2 2
Unit cell lengths	58.696, 58.696, 83.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.950
R-factor	0.2216
Rwork	0.220
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.802
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]	29.400	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	5598	7468
<I/σ(I)>	15.67
Completeness [%]	100.0
Redundancy	23
CC(1/2)	1.000	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.1 M Sodium malonate dibasic monohydrate, 0.1 M HEPES, 0.5 % v/v Jeffamine ED-2003