9J7T

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	2022-07-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	35.200, 99.730, 67.510
Unit cell angles	90.00, 103.73, 90.00

Refinement procedure

Resolution	28.200 - 1.920
R-factor	0.2533
Rwork	0.252
R-free	0.27220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9iz6
RMSD bond length	0.009
RMSD bond angle	1.460
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.200	4.390
High resolution limit [Å]	1.920	1.920
Number of reflections	34542	34542
<I/σ(I)>	12.79
Completeness [%]	99.9
Redundancy	7
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350, 100 mM Ammonium Phosphate