9TLP

De novo designed single-chain antiparallel coiled-coil hairpin with binding site for BCL-xL, Sc-apCC-2-BCL-xL-6

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 1
Unit cell lengths	29.211, 46.110, 54.103
Unit cell angles	90.51, 96.52, 106.02

Refinement procedure

Resolution	33.480 - 1.750
R-factor	0.1565
Rwork	0.154
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.820
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]	33.480	1.810
High resolution limit [Å]	1.750	1.750
Number of reflections	26841	2646
<I/σ(I)>	20.24
Completeness [%]	98.8
Redundancy	3.6
CC(1/2)	1.000	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.03 M Sodium nitrate, 0.03 M Sodium phosphate dibasic, 0.03 M Ammonium sulphate, 0.01 M HEPES, 0.01 MOPS, 20% v/v PEG 500 MME; 10% w/v PEG 20000