8DPY

Synthetic Beta Sheet Macrocycle Stabilized by Hydrogen Bond Surrogates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 62
Unit cell lengths	43.176, 43.176, 22.223
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.590 - 1.000
R-factor	0.1805
Rwork	0.179
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NMR Solution Structure
RMSD bond length	0.018
RMSD bond angle	2.675
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.392	1.056
High resolution limit [Å]	0.997	0.997
Number of reflections	11294	565
<I/σ(I)>	16.2
Completeness [%]	91.5
Redundancy	9.7
CC(1/2)	1.000	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.25	298	4 mM peptide, 1.4 M sodium phosphate