13BO

HelloB-GGSSTMAA-A6Dpp - 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	2025-05-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.688802
Spacegroup name	C 1 2 1
Unit cell lengths	37.658, 9.239, 40.742
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	39.910 - 1.150
R-factor	0.1522
Rwork	0.150
R-free	0.17420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.566
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]	39.910	1.191
High resolution limit [Å]	1.150	1.150
Number of reflections	5141	433
<I/σ(I)>	13.61
Completeness [%]	98.3
Redundancy	6.1
CC(1/2)	0.999	0.903

Crystallization Conditions

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