13CI

HelloB-GGSSTSAA-A6Dpp-ADP- A de novo peptide with tertiary structure.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.688797
Spacegroup name	C 1 2 1
Unit cell lengths	37.917, 9.182, 41.467
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	15.590 - 0.840
R-factor	0.133
Rwork	0.132
R-free	0.14650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.892
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.590	0.870
High resolution limit [Å]	0.840	0.840
Number of reflections	12915	1149
<I/σ(I)>	14.5
Completeness [%]	97.1
Redundancy	6.4
CC(1/2)	0.998	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	Acetonitrile, water