9TLN

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

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 PILATUS3 6M
Wavelength(s)	0.62
Spacegroup name	P 41 2 2
Unit cell lengths	37.573, 37.573, 127.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.360 - 1.150
R-factor	0.1889
Rwork	0.188
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.942
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]	32.360	1.190
High resolution limit [Å]	1.150	1.150
Number of reflections	38224	3760
<I/σ(I)>	16.7
Completeness [%]	99.8
Redundancy	24.1
CC(1/2)	1.000	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.02 M Sodium formate, 0.02 M, Ammonium, acetate; 0.2M Sodium citrate tribasic, Dihydrate, 0.02 M Potassium sodium tartrate tetrahydrate, 0.02 M Sodium oxamate, 0.01 M Tris, 0.01M BICINE, 20% v/v PEG 500 MME; 10% w/v PEG 20000