9J3S

De Novo Designed Cell-Penetrating Peptide Self-Assembly Featuring Distinctive Tertiary Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.26
Spacegroup name	I 41 2 2
Unit cell lengths	64.846, 64.846, 106.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.850 - 1.680
R-factor	0.3216
Rwork	0.321
R-free	0.33520
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.900	4.390
High resolution limit [Å]	1.600	1.920
Number of reflections	13375	1304
<I/σ(I)>	24.67
Completeness [%]	99.9
Redundancy	13.6
CC(1/2)	1.000	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	60% PEG 400