12TH

HelloB-GGFFAA - 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)	0.6888
Spacegroup name	C 1 2 1
Unit cell lengths	37.913, 9.039, 37.007
Unit cell angles	90.00, 111.33, 90.00

Refinement procedure

Resolution	17.660 - 0.910
R-factor	0.1539
Rwork	0.152
R-free	0.16640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.583
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]	17.660	0.943
High resolution limit [Å]	0.910	0.910
Number of reflections	8466	827
<I/σ(I)>	15.02
Completeness [%]	95.0
Redundancy	6.5
CC(1/2)	0.999	0.915

Crystallization Conditions

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