10CF

HelloB-GGNNQQ - 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	38.056, 9.072, 37.423
Unit cell angles	90.00, 112.41, 90.00

Refinement procedure

Resolution	17.590 - 1.040
R-factor	0.1586
Rwork	0.154
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.519
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]	17.590	1.077
High resolution limit [Å]	1.040	1.040
Number of reflections	5950	585
<I/σ(I)>	8.85
Completeness [%]	97.6
Redundancy	6.4
CC(1/2)	0.996	0.917

Crystallization Conditions

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