9DYY

peptide of mixed chirality, VVGG(DVA)(DVA), assembles into a rippled beta sheet

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979330
Spacegroup name	P 21 21 21
Unit cell lengths	33.120, 44.270, 9.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.520 - 1.300
Rwork	0.181
R-free	0.18800
Structure solution method	AB INITIO PHASING
RMSD bond length	0.019
RMSD bond angle	1.845
Data reduction software	XDS (20241002)
Data scaling software	XSCALE (20241002)
Phasing software	SHELXD (2013/2)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.520	26.520	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge	0.241	0.077	1.986
Rmeas	0.271	0.091	2.221
Number of reflections	3738	150	531
<I/σ(I)>	3.68
Completeness [%]	99.5
Redundancy	5
CC(1/2)	0.995	0.998	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	hexafluoroisopropanol and water