13AI

Helloop-GGSSTSA- A de novo peptide with tertiary structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978720
Spacegroup name	C 1 2 1
Unit cell lengths	38.532, 8.802, 33.480
Unit cell angles	90.00, 111.64, 90.00

Refinement procedure

Resolution	18.810 - 1.250
R-factor	0.1079
Rwork	0.106
R-free	0.12140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.536
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]	18.810	1.295
High resolution limit [Å]	1.250	1.250
Number of reflections	3089	288
<I/σ(I)>	8.22
Completeness [%]	98.8
Redundancy	5.8
CC(1/2)	0.851	0.899

Crystallization Conditions

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