13DN

HelloB-GGFFAA- A6Dpp-PFOA - 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	2026-04-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	37.710, 9.250, 36.740
Unit cell angles	90.00, 109.97, 90.00

Refinement procedure

Resolution	17.270 - 1.180
R-factor	0.1559
Rwork	0.153
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.950
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]	17.270	1.222
High resolution limit [Å]	1.180	1.180
Number of reflections	3972	391
<I/σ(I)>	13.41
Completeness [%]	94.5
Redundancy	5.1
CC(1/2)	0.993	0.991

Crystallization Conditions

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