8GJC

X-ray crystallographic structure of a beta-hairpin peptide derived from Abeta 17-35. (ORN)LVFFAED(ORN)GAI(N-Me-Ile)GLM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	103.15
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99999
Spacegroup name	P 32 2 1
Unit cell lengths	38.164, 38.164, 32.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.010 - 1.431
R-factor	0.1597
Rwork	0.155
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w4h
RMSD bond length	0.006
RMSD bond angle	1.146
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.010	1.482
High resolution limit [Å]	1.431	1.431
Rmerge	0.090	1.775
Number of reflections	9354	384
<I/σ(I)>	24.44
Completeness [%]	97.0
Redundancy	16
CC(1/2)	0.999	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	Molecular Dynamics Morpheus solution containing 0.12M ethylene glycols mix, 0.1M Buffer System 3 pH 8.5, and 37.5% v/v precipitant mix 4. Molecular Dynamics ethylene glycols mix consists of 0.3 M diethylene glycol, 0.3 M triethylene glycol, 0.3 M tetraethylene glycol, 0.3 M penta(ethylene glycol). Molecular Dynamics Buffer System 3 consists of 1 M BICINE and 1 M Trisma Base. Molecular Dynamics precipitant mix 4 consists of 25 % w/v hexylene glycol, 25 % w/v poly(ethylene glycol) 1000, and 25 % w/v poly(ethylene glycol) 3350.