9EEC

X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta 16-36 ORN-LYS-LEU-VAL-H7V-PHE-ALA-GLU-ORN-ALA-ILE-ILE-GLY-LEU-MET-VAL

This is a non-PDB format compatible entry.

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]	115
Detector technology	PIXEL
Collection date	2023-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 4 3 2
Unit cell lengths	67.511, 67.511, 67.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.980 - 1.580
R-factor	0.2125
Rwork	0.211
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.302
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]	38.980	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.058
Number of reflections	13661	287
<I/σ(I)>	33.09
Completeness [%]	100.0
Redundancy	62.6
CC(1/2)		0.082

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.1 M HEPES buffer, 0.25 M magnesium chloride, isopropanol