9IZ6

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	P 21 21 21
Unit cell lengths	34.740, 107.570, 116.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.180 - 2.430
R-factor	0.3128
Rwork	0.310
R-free	0.33400
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.215
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]	29.180	2.500
High resolution limit [Å]	2.430	2.430
Number of reflections	17090	1419
<I/σ(I)>	14.18
Completeness [%]	99.3
Redundancy	7.7
CC(1/2)	0.999	0.837

Crystallization Conditions

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