10GP

HelloH-GGFF - A de novo peptide with tertiary structure.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.619900
Spacegroup name	C 1 2 1
Unit cell lengths	38.169, 8.896, 34.708
Unit cell angles	90.00, 115.80, 90.00

Refinement procedure

Resolution	17.180 - 0.910
R-factor	0.0638
Rwork	0.063
R-free	0.06870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.711
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]	17.180	0.943
High resolution limit [Å]	0.910	0.910
Number of reflections	7774	742
<I/σ(I)>	30.49
Completeness [%]	97.9
Redundancy	6.6
CC(1/2)	0.999	0.992

Crystallization Conditions

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