10CB

HelloB-GGSSTSAA - A 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	2023-09-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.688801
Spacegroup name	C 1 2 1
Unit cell lengths	38.034, 9.071, 39.698
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	18.670 - 1.180
R-factor	0.1165
Rwork	0.114
R-free	0.13470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.482
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]	18.670	1.222
High resolution limit [Å]	1.180	1.180
Number of reflections	4692	474
<I/σ(I)>	16.27
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.999	0.971

Crystallization Conditions

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